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- 哌嗪酮,1,3,3-三甲基-, 肟, (E)- (9CI)
哌嗪酮,1,3,3-三甲基-, 肟, (E)- (9CI)
哌嗪酮,1,3,3-三甲基-, 肟, (E)- (9CI) 基本信息
- 中文名称:
- 哌嗪酮,1,3,3-三甲基-, 肟, (E)- (9CI)
- 中文别名:
- 哌嗪酮,1,3,3-三甲基-, 肟, (E)- (9CI)
- 英文名称:
- Ethanaminium, 2-[[(3b,5a,17b)-17-[(cyanomethyl)methylamino]androstan-3-yl]oxy]-N,N,N-trimethyl-2-oxo-,chloride (9CI)
- 英文别名:
- [2-[[(3S,5S,10S,13S,17S)-17-[cyanomethyl(methyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium,chloride;
Ethanaminium, 2-(((3-beta,5-alpha,17-beta)-17-((cyanomethyl)methylamin o)androstan-3-yl)oxy)-N,N,N-trimethyl-2-oxo-, chloride
- CAS No.:
- 126054-44-2
- 分 子 式:
- C27H46N3O2.Cl
- 分 子 量:
- 0
- 精确分子量:
- 479.32800
- PSA:
- 53.33000
- InChI:
- The Key: PWDNSFYKBRGRQH-ZULPSGRVSA-M
- 分子结构式:
-
- SDS:
- 查看
哌嗪酮,1,3,3-三甲基-, 肟, (E)- (9CI) 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- KH2731000
- CHEMICAL NAME :
- Ethanaminium,
2-(((3-beta,5-alpha,17-beta)-17-((cyanomethyl)methyla
mino)androstan-3-yl)o xy)- N,N,N-trimethyl-2-oxo-,
chloride
- CAS REGISTRY NUMBER :
- 126054-44-2
- LAST UPDATED :
- 199209
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C27-H46-N3-O2.Cl
- MOLECULAR WEIGHT :
- 480.21
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >1 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation
of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1-
1967- Volume(issue)/page/year: 23,950,1989
哌嗪酮,1,3,3-三甲基-, 肟, (E)- (9CI) 分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值(XlogP):无
2.氢键供体数量:0
3.氢键受体数量:5
4.可旋转化学键数量:6
5.互变异构体数量:无
6.拓扑分子极性表面积:53.3
7.重原子数量:33
8.表面电荷:0
9.复杂度:767
10.同位素原子数量:0
11.确定原子立构中心数量:5
12.不确定原子立构中心数量:3
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:2
哌嗪酮,1,3,3-三甲基-, 肟, (E)- (9CI) 上游产品