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

• ChemBase编号: 224486
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: [C@]12([C@H](C(=O)NCc3ccccc3)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cccc2
• Canonical SMILES: CC(C[C@H]1C[C@H]([C@]2(N1)C(=O)Nc1c2cccc1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C23H27N3O2/c1-15(2)12-17-13-19(21(27)24-14-16-8-4-3-5-9-16)23(26-17)18-10-6-7-11-20(18)25-22(23)28/h3-11,15,17,19,26H,12-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,19-,23-/m0/s1
• InChIKey: RTDMACZUUAVYIT-LTMIRXACSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280396
• PubChem CID: 52904999

理论计算性质

• Acid pKa: 12.510505
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.53697205
• LogD (pH = 7.4): 2.20399
• Log P: 3.3548894
• 摩尔折射率: 110.3707 cm^3
• 极化性: 42.649094 Å^3
• 极化表面积: 70.23 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