2-cyclopentyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 326006
• 分子式: C31H42N4O3
• 平均质量: 518.69018
• 单一同位素质量: 518.32569122
• SMILES: c1(c(CN(C(=O)CC2CCCC2)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CCCN1CCCC1=O)CC1CCCC1
• InChI: InChI=1S/C31H42N4O3/c36-29-10-4-11-33(29)12-5-13-35(30(37)18-23-6-1-2-7-23)22-27-20-26-19-24-8-3-9-25(24)21-28(26)32-31(27)34-14-16-38-17-15-34/h19-21,23H,1-18,22H2
• InChIKey: BYRXQSLNPUOMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-cyclopentyl-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6596463
• LogD (pH = 7.4): 4.167985
• Log P: 4.180915
• 摩尔折射率: 150.7183 cm^3
• 极化性: 58.62262 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 5.04
• LOG S: -5.66
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9