4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-6-[(3-methyl-1-oxo-2-phenoxybutyl)amino]-7-oxo-, (2S,5R,6R)- | 14446-61-8
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-6-[(3-methyl-1-oxo-2-phenoxybutyl)amino]-7-oxo-, (2S,5R,6R)-
14446-61-8
C19H24N2O5S
517.55478
名称和标识符
InChIKey |
IVBHGBMCVLDMKU-FXTZWWGYSA-N |
Inchi |
InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15?,20?/m1/s1 |
SMILES |
CCN1CCN(C(N[C@@H](C(N[C@@H]2C(=O)N3C(C(SC23)(C)C)C(=O)O)=O)C2=CC=CC=C2)=O)C(=O)C1=O |
别名信息
- 英文别名 -
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-6-[(3-methyl-1-oxo-2-phenoxybutyl)amino]-7-oxo-, (2S,5R,6R)-
- (2S,5R,6R)-3,3-dimethyl-6-[(3-methyl-2-phenoxybutanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-6-[(3-methyl-1-oxo-2-phenoxybutyl)amino]-7-oxo-, [2S-(2a,5a,6b)]-
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-6-(3-methyl-2-phenoxybutyramido)-7-oxo (6CI,7CI,8CI)
- Penicillin, (2-methyl-1-phenoxypropyl)-
- 14446-61-8
- DTXSID80780136
- (2S,5R,6R)-3,3-Dimethyl-6-(3-methyl-2-phenoxybutanamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
物化性质
实验特性
计算特性
精确分子量 |
517.16331 |
氢键供体数量 |
2 |
氢键受体数量 |
6 |
可旋转化学键数量 |
6 |
同位素质量 |
392.14059304g/mol |
重原子数量 |
27 |
复杂度 |
617 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
3 |
不确定原子立构中心数量 |
1 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
3.2 |
拓扑分子极性表面积 |
121Ų |
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-6-[(3-methyl-1-oxo-2-phenoxybutyl)amino]-7-oxo-, (2S,5R,6R)-推荐生产厂家