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

• ChemBase编号: 216110
• 分子式: C23H26ClN3O4
• 平均质量: 443.92324
• 单一同位素质量: 443.16118401
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)C(O)C)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1C)C(O)C)Cl
• InChI: InChI=1S/C23H26ClN3O4/c1-11-7-12(2)20-15(8-11)23(22(30)26-20)16(10-17(27-23)13(3)28)21(29)25-18-9-14(24)5-6-19(18)31-4/h5-9,13,16-17,27-28H,10H2,1-4H3,(H,25,29)(H,26,30)/t13?,16-,17-,23+/m1/s1
• InChIKey: YDGFOUOOZZAREW-ZKLRCCQSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272020
• PubChem CID: 16406560

理论计算性质

• Acid pKa: 12.040726
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.8444083
• LogD (pH = 7.4): 2.5744598
• Log P: 3.2367558
• 摩尔折射率: 120.9558 cm^3
• 极化性: 45.674236 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds