N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 766638
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)CC(C(=O)NCC2(N3CCOCC3)CCCC2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H30N4O3/c26-19-13-18(15-24(19)14-17-3-7-22-8-4-17)20(27)23-16-21(5-1-2-6-21)25-9-11-28-12-10-25/h3-4,7-8,18H,1-2,5-6,9-16H2,(H,23,27)
• InChIKey: IAXVXKKZBCIASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(1-morpholin-4-ylcyclopentyl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.447786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.712091
• LogD (pH = 7.4): -0.16087183
• Log P: 0.024867535
• 摩尔折射率: 105.8115 cm^3
• 极化性: 41.355736 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -1.41
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6