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

• ChemBase编号: 792137
• 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)C2CCCCC2)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CCCN1CCCC1=O)C1CCCCC1
• InChI: InChI=1S/C31H42N4O3/c36-29-11-5-12-33(29)13-6-14-35(31(37)23-7-2-1-3-8-23)22-27-20-26-19-24-9-4-10-25(24)21-28(26)32-30(27)34-15-17-38-18-16-34/h19-21,23H,1-18,22H2
• InChIKey: FLRPSTHJDWESFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.915614
• LogD (pH = 7.4): 4.423952
• Log P: 4.436882
• 摩尔折射率: 150.7442 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: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.26
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8