N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide

• ChemBase编号: 538241
• 分子式: C29H35N3O2S
• 平均质量: 489.6721
• 单一同位素质量: 489.24499838
• SMILES: n1c(c(CN(C(=O)C2CCCCC2)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)C1CCCCC1)CCCN1CCCC1=O
• InChI: InChI=1S/C29H35N3O2S/c1-21-12-13-25-23(18-21)19-24(28(30-25)26-10-6-17-35-26)20-32(29(34)22-8-3-2-4-9-22)16-7-15-31-14-5-11-27(31)33/h6,10,12-13,17-19,22H,2-5,7-9,11,14-16,20H2,1H3
• InChIKey: MAJMBAPSJGYBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
• IUPAC传统名: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
• 别名: N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.268267
• LogD (pH = 7.4): 5.268833
• Log P: 5.2688403
• 摩尔折射率: 140.7417 cm^3
• 极化性: 56.928814 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 5.39
• LOG S: -5.6
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8