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

• ChemBase编号: 631380
• 分子式: C29H34N4O3S
• 平均质量: 518.67026
• 单一同位素质量: 518.23516197
• SMILES: c1(c(CN(C(=O)c2sccc2)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CCCN1CCCC1=O)c1cccs1
• InChI: InChI=1S/C29H34N4O3S/c34-27-8-2-9-31(27)10-4-11-33(29(35)26-7-3-16-37-26)20-24-18-23-17-21-5-1-6-22(21)19-25(23)30-28(24)32-12-14-36-15-13-32/h3,7,16-19H,1-2,4-6,8-15,20H2
• InChIKey: YWKZPCDLJGGNNS-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]thiophene-2-carboxamide
• 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]thiophene-2-carboxamide
• 别名: N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5692222
• LogD (pH = 7.4): 4.0775084
• Log P: 4.0904355
• 摩尔折射率: 147.1024 cm^3
• 极化性: 56.34512 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: 4.43
• LOG S: -4.99
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8