3-methyl-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: 660923
• 分子式: C30H36N4O3S
• 平均质量: 532.69684
• 单一同位素质量: 532.25081203
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C1CCCN1CCCN(C(=O)c1sccc1C)Cc1cc2cc3CCCc3cc2nc1N1CCOCC1
• InChI: InChI=1S/C30H36N4O3S/c1-21-8-16-38-28(21)30(36)34(11-4-10-32-9-3-7-27(32)35)20-25-18-24-17-22-5-2-6-23(22)19-26(24)31-29(25)33-12-14-37-15-13-33/h8,16-19H,2-7,9-15,20H2,1H3
• InChIKey: OVQQHDZLJAVNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-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: 3-methyl-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: 3-methyl-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): 4.0826435
• LogD (pH = 7.4): 4.5909295
• Log P: 4.603857
• 摩尔折射率: 152.1436 cm^3
• 极化性: 58.101963 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: 4.93
• LOG S: -5.45
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8