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

• ChemBase编号: 220209
• 分子式: C23H26ClN3O4S
• 平均质量: 475.98824
• 单一同位素质量: 475.13325501
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CCSC)C(=O)Nc2c1cccc2Cl
• Canonical SMILES: CSCC[C@H]1C[C@@H]([C@]2(N1)C(=O)Nc1c2cccc1Cl)C(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H26ClN3O4S/c1-30-14-7-8-19(31-2)18(12-14)25-21(28)16-11-13(9-10-32-3)27-23(16)15-5-4-6-17(24)20(15)26-22(23)29/h4-8,12-13,16,27H,9-11H2,1-3H3,(H,25,28)(H,26,29)/t13-,16+,23-/m0/s1
• InChIKey: BZOVMZCCFAAVFI-LZDDTZTRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276119
• PubChem CID: 17572037

理论计算性质

• Acid pKa: 11.425324
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7516085
• LogD (pH = 7.4): 2.4810188
• Log P: 3.334005
• 摩尔折射率: 128.4628 cm^3
• 极化性: 48.961216 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