(3R,3'S,5'R)-N-(4-methoxyphenyl)-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 215838
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@@H](N2)CCSC)C(=O)Nc2c1cccc2
• Canonical SMILES: CSCC[C@H]1C[C@@H]([C@]2(N1)C(=O)Nc1c2cccc1)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C22H25N3O3S/c1-28-16-9-7-14(8-10-16)23-20(26)18-13-15(11-12-29-2)25-22(18)17-5-3-4-6-19(17)24-21(22)27/h3-10,15,18,25H,11-13H2,1-2H3,(H,23,26)(H,24,27)/t15-,18+,22-/m0/s1
• InChIKey: IIQYFUASRKRMOJ-REDKUUPNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'R)-N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164271748
• PubChem CID: 7097400

理论计算性质

• Acid pKa: 12.505209
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20311539
• LogD (pH = 7.4): 1.9163022
• Log P: 2.8876317
• 摩尔折射率: 117.1948 cm^3
• 极化性: 44.530907 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 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