2-cyclopentyl-N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 364228
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: c1(c(CN(C(=O)CC2CCCC2)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)CC1CCCC1)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C25H35N3O2/c1-19-9-10-23-21(15-19)17-22(25(26-23)27-11-5-6-12-27)18-28(13-14-30-2)24(29)16-20-7-3-4-8-20/h9-10,15,17,20H,3-8,11-14,16,18H2,1-2H3
• InChIKey: DEVFEFWXZIGYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-(2-methoxyethyl)-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.362694
• LogD (pH = 7.4): 4.724079
• Log P: 4.7314715
• 摩尔折射率: 122.3373 cm^3
• 极化性: 47.92114 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.56
• LOG S: -5.52
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7