1'-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 503348
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)[C@H]1NC(=O)CC1)CC2
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H19N3O3/c21-14-6-5-13(18-14)15(22)20-9-7-17(8-10-20)11-3-1-2-4-12(11)19-16(17)23/h1-4,13H,5-10H2,(H,18,21)(H,19,23)/t13-/m0/s1
• InChIKey: KALGLTSCDCUJEE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(2S)-5-oxopyrrolidine-2-carbonyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[(2S)-5-oxopyrrolidin-2-yl]carbonyl}spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.254139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.025275871
• LogD (pH = 7.4): -0.025329055
• Log P: -0.025275184
• 摩尔折射率: 84.9006 cm^3
• 极化性: 32.045807 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.16
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1