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

• ChemBase编号: 224609
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: [C@]12([C@H](C(=O)Nc3ccccc3)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)Nc1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-14(2)12-16-13-18(20(26)23-15-8-4-3-5-9-15)22(25-16)17-10-6-7-11-19(17)24-21(22)27/h3-11,14,16,18,25H,12-13H2,1-2H3,(H,23,26)(H,24,27)/t16-,18-,22-/m0/s1
• InChIKey: DJEMZBJTEDYTBT-ZJBJCVSYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280519
• PubChem CID: 52905132

理论计算性质

• Acid pKa: 12.493786
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8304006
• LogD (pH = 7.4): 2.4975784
• Log P: 3.6479847
• 摩尔折射率: 107.3165 cm^3
• 极化性: 40.796856 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 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