2-cyclopentyl-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 459362
• 分子式: C30H42N4O3
• 平均质量: 506.67948
• 单一同位素质量: 506.32569122
• SMILES: c1(c(CN(C(=O)CC2CCCC2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2cc(C)ccc2cc1CN(C(=O)CC1CCCC1)CCCN1CCCC1=O
• InChI: InChI=1S/C30H42N4O3/c1-22-11-12-24-19-25(30(31-27(24)17-22)34-14-4-9-26(35)21-34)20-33(29(37)18-23-7-2-3-8-23)16-6-15-32-13-5-10-28(32)36/h11-12,17,19,23,26,35H,2-10,13-16,18,20-21H2,1H3
• InChIKey: QVTFGMYOVIHKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-cyclopentyl-N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1758602
• LogD (pH = 7.4): 3.6683867
• Log P: 3.6806135
• 摩尔折射率: 147.3073 cm^3
• 极化性: 57.518085 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.62
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 9