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

• ChemBase编号: 216119
• 分子式: C22H24ClN3O4
• 平均质量: 429.89666
• 单一同位素质量: 429.14553394
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)C(O)C)C(=O)Nc2c1cccc2C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1C)C(O)C)Cl
• InChI: InChI=1S/C22H24ClN3O4/c1-11-5-4-6-14-19(11)25-21(29)22(14)15(10-16(26-22)12(2)27)20(28)24-17-9-13(23)7-8-18(17)30-3/h4-9,12,15-16,26-27H,10H2,1-3H3,(H,24,28)(H,25,29)/t12?,15-,16-,22+/m1/s1
• InChIKey: BQDLWEHAVJYOKK-FRSZHFTISA-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)-7-methyl-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)-7-methyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164272029
• PubChem CID: 16406568

理论计算性质

• Acid pKa: 11.99393
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.35115668
• LogD (pH = 7.4): 2.079245
• Log P: 2.7233346
• 摩尔折射率: 115.9146 cm^3
• 极化性: 43.914864 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