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

• ChemBase编号: 220490
• 分子式: C23H25ClN4O5
• 平均质量: 472.9214
• 单一同位素质量: 472.1513476
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CCC(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(Cl)cc1)CCC(=O)N)OC
• InChI: InChI=1S/C23H25ClN4O5/c1-32-14-5-7-19(33-2)18(11-14)26-21(30)16-10-13(4-8-20(25)29)28-23(16)15-9-12(24)3-6-17(15)27-22(23)31/h3,5-7,9,11,13,16,28H,4,8,10H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)/t13-,16+,23-/m0/s1
• InChIKey: QUHJTUQGXNKLPX-LZDDTZTRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276400
• PubChem CID: 17572295

理论计算性质

• Acid pKa: 11.912925
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0161473
• LogD (pH = 7.4): 0.7168652
• Log P: 1.5224835
• 摩尔折射率: 123.9867 cm^3
• 极化性: 47.142582 Å^3
• 极化表面积: 131.78 Å^2
• 可自由旋转的化学键: 7
• 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