N-cyclopentyl-N'-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N'-(pyridin-3-ylmethyl)butanediamide

• ChemBase编号: 330009
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C20H28N4O3/c25-18-8-7-17(23-18)14-24(13-15-4-3-11-21-12-15)20(27)10-9-19(26)22-16-5-1-2-6-16/h3-4,11-12,16-17H,1-2,5-10,13-14H2,(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: CVIZATQVVXLZRL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N'-(pyridin-3-ylmethyl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N'-(pyridin-3-ylmethyl)succinamide
• 别名: N'-cyclopentyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 13.902434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24347842
• LogD (pH = 7.4): -0.17221437
• Log P: -0.17120461
• 摩尔折射率: 100.6995 cm^3
• 极化性: 39.243786 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.14
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8