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

• ChemBase编号: 216093
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1)CC(C)C)Cl
• InChI: InChI=1S/C24H28ClN3O3/c1-13(2)9-16-12-18(22(29)26-20-11-15(25)6-8-21(20)31-4)24(28-16)17-10-14(3)5-7-19(17)27-23(24)30/h5-8,10-11,13,16,18,28H,9,12H2,1-4H3,(H,26,29)(H,27,30)/t16-,18+,24-/m0/s1
• InChIKey: IMAMVFUBXAENMY-GXYVPTEVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272003
• PubChem CID: 16406547

理论计算性质

• Acid pKa: 12.022079
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7758311
• LogD (pH = 7.4): 3.4358795
• Log P: 4.6077795
• 摩尔折射率: 123.6257 cm^3
• 极化性: 46.945053 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds