(3R,3'S,5'S)-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 215978
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)CC(C)C
• InChI: InChI=1S/C23H27N3O3/c1-14(2)12-16-13-19(21(27)24-15-8-10-17(29-3)11-9-15)23(26-16)18-6-4-5-7-20(18)25-22(23)28/h4-11,14,16,19,26H,12-13H2,1-3H3,(H,24,27)(H,25,28)/t16-,19+,23-/m0/s1
• InChIKey: HXEBBNTUZKJLOZ-QUZZAMIASA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'S)-N-(4-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-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164271888
• PubChem CID: 7097559

理论计算性质

• Acid pKa: 12.505779
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.67272925
• LogD (pH = 7.4): 2.3399072
• Log P: 3.4903135
• 摩尔折射率: 113.7797 cm^3
• 极化性: 43.310528 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