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

• ChemBase编号: 596660
• 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)CC2CCCC2)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)CC1CCCC1)CCCN1CCCC1=O
• InChI: InChI=1S/C29H35N3O2S/c1-21-11-12-25-23(17-21)19-24(29(30-25)26-9-5-16-35-26)20-32(28(34)18-22-7-2-3-8-22)15-6-14-31-13-4-10-27(31)33/h5,9,11-12,16-17,19,22H,2-4,6-8,10,13-15,18,20H2,1H3
• InChIKey: HCCDUEJUNCOCDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0123005
• LogD (pH = 7.4): 5.012866
• Log P: 5.012873
• 摩尔折射率: 140.7158 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: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.45
• LOG S: -6.31
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 9