乙酮,1-[2-(1-羟基丙基)噁丙环基]-, [S-(R*,S*)]- (9CI)
- 中文名称:
- 乙酮,1-[2-(1-羟基丙基)噁丙环基]-, [S-(R*,S*)]- (9CI)
- 中文别名:
- 乙酮,1-[2-(1-羟基丙基)噁丙环基]-, [S-(R*,S*)]- (9CI)
- 英文名称:
- L-Prolinamide,N-[[(4R)-hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]carbonyl]-L-histidyl-
- 英文别名:
- (4R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide;
L-Prolinamide, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl )-L-histidyl-, (R)-, hydrate
- CAS No.:
- 128111-67-1
- 分 子 式:
-
C17H23N7O5
- 分 子 量:
- 0
- 精确分子量:
- 405.17600
- PSA:
- 178.56000
- 分子结构式:
-

- SDS:
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乙酮,1-[2-(1-羟基丙基)噁丙环基]-, [S-(R*,S*)]- (9CI) 物化性质
- 密度:
- 1.447g/cm3
- 折射率:
- 1.611
乙酮,1-[2-(1-羟基丙基)噁丙环基]-, [S-(R*,S*)]- (9CI) 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- TW3578000
- CHEMICAL NAME :
- L-Prolinamide,
N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbon
yl)-L-histidyl-, (R)-, hydrate
- CAS REGISTRY NUMBER :
- 128111-67-1
- LAST UPDATED :
- 199212
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C17-H23-N7-O5.H2-O
- MOLECULAR WEIGHT :
- 423.49
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc.,
Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
20037) V.6- 1963- Volume(issue)/page/year: 33,2130,1990
乙酮,1-[2-(1-羟基丙基)噁丙环基]-, [S-(R*,S*)]- (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:4
3.氢键受体数量:6
4.可旋转化学键数量:6
5.互变异构体数量:48
6.拓扑分子极性表面积:171
7.重原子数量:29
8.表面电荷:0
9.复杂度:714
10.同位素原子数量:0
11.确定原子立构中心数量:3
12.不确定原子立构中心数量:0
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:1