2-(2,5-dimethoxyphenyl)-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 538816
• 分子式: C33H42N4O5
• 平均质量: 574.71038
• 单一同位素质量: 574.31552046
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1cc2ccc(cc2nc1N1CCCC(C1)O)C)CCCN1CCCC1=O)OC
• InChI: InChI=1S/C33H42N4O5/c1-23-9-10-24-18-26(33(34-29(24)17-23)37-14-4-7-27(38)22-37)21-36(16-6-15-35-13-5-8-31(35)39)32(40)20-25-19-28(41-2)11-12-30(25)42-3/h9-12,17-19,27,38H,4-8,13-16,20-22H2,1-3H3
• InChIKey: VZWJIIBYZROMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.837324
• LogD (pH = 7.4): 3.3298488
• Log P: 3.3420758
• 摩尔折射率: 163.7793 cm^3
• 极化性: 63.662212 Å^3
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.13
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 9