(3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-7-methyl-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 216857
• 分子式: C24H29N3O4S
• 平均质量: 455.56976
• 单一同位素质量: 455.18787742
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CCSC)C(=O)Nc2c1cccc2C
• Canonical SMILES: CSCC[C@H]1C[C@@H]([C@]2(N1)C(=O)Nc1c2cccc1C)C(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C24H29N3O4S/c1-14-6-5-7-17-21(14)26-23(29)24(17)18(12-15(27-24)10-11-32-4)22(28)25-19-13-16(30-2)8-9-20(19)31-3/h5-9,13,15,18,27H,10-12H2,1-4H3,(H,25,28)(H,26,29)/t15-,18+,24-/m0/s1
• InChIKey: RRFIVXLACZXMEM-MBSHLRGSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-7-methyl-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC传统名: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-7-methyl-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164272767
• PubChem CID: 16407040

理论计算性质

• Acid pKa: 11.94822
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.53650635
• LogD (pH = 7.4): 2.244146
• Log P: 3.2433817
• 摩尔折射率: 128.6992 cm^3
• 极化性: 48.820522 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds