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

• ChemBase编号: 220303
• 分子式: C20H19Cl2N3O3
• 平均质量: 420.28916
• 单一同位素质量: 419.08034684
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)C)C(=O)Nc2c1cccc2Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1Cl)C)Cl
• InChI: InChI=1S/C20H19Cl2N3O3/c1-10-8-13(18(26)23-15-9-11(21)6-7-16(15)28-2)20(25-10)12-4-3-5-14(22)17(12)24-19(20)27/h3-7,9-10,13,25H,8H2,1-2H3,(H,23,26)(H,24,27)/t10-,13+,20-/m0/s1
• InChIKey: TXDPUOBNDFYVIE-YVKATFEGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276213
• PubChem CID: 17572125

理论计算性质

• Acid pKa: 11.438386
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.91617566
• LogD (pH = 7.4): 2.6493385
• Log P: 3.4442928
• 摩尔折射率: 109.7157 cm^3
• 极化性: 41.591187 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds