(3R,3'S,5'R)-5'-benzyl-N-(5-chloro-2-methoxyphenyl)-7-methyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 216121
• 分子式: C27H26ClN3O3
• 平均质量: 475.96664
• 单一同位素质量: 475.16626939
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)Cc2ccccc2)C(=O)Nc2c1cccc2C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1C)Cc1ccccc1)Cl
• InChI: InChI=1S/C27H26ClN3O3/c1-16-7-6-10-20-24(16)30-26(33)27(20)21(15-19(31-27)13-17-8-4-3-5-9-17)25(32)29-22-14-18(28)11-12-23(22)34-2/h3-12,14,19,21,31H,13,15H2,1-2H3,(H,29,32)(H,30,33)/t19-,21+,27-/m0/s1
• InChIKey: CXRYRVGTACSNST-FCDUAZGNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272031
• PubChem CID: 16406570

理论计算性质

• Acid pKa: 11.994565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2271519
• LogD (pH = 7.4): 3.9096403
• Log P: 5.009996
• 摩尔折射率: 134.5711 cm^3
• 极化性: 50.93118 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds