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

• ChemBase编号: 216032
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)CC(C)C)Cl
• InChI: InChI=1S/C23H26ClN3O3/c1-13(2)10-15-12-17(21(28)25-19-11-14(24)8-9-20(19)30-3)23(27-15)16-6-4-5-7-18(16)26-22(23)29/h4-9,11,13,15,17,27H,10,12H2,1-3H3,(H,25,28)(H,26,29)/t15-,17+,23-/m0/s1
• InChIKey: SLKDYJURTYHIJA-JCEJCQQGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271942
• PubChem CID: 16406506

理论计算性质

• Acid pKa: 11.966708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2767776
• LogD (pH = 7.4): 2.9439464
• Log P: 4.094358
• 摩尔折射率: 118.5845 cm^3
• 极化性: 45.183155 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