N-({1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 713986
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c2c(OC)cccc2ccc1CN1CC(CNC(=O)C2CC2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(C1)CNC(=O)C1CC1
• InChI: InChI=1S/C20H25N3O2/c1-25-18-4-2-3-15-7-8-17(22-19(15)18)13-23-10-9-14(12-23)11-21-20(24)16-5-6-16/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H,21,24)
• InChIKey: BJOVVIHAZNXBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-({1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.484811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37445885
• LogD (pH = 7.4): 1.3466514
• Log P: 1.8635073
• 摩尔折射率: 96.806 cm^3
• 极化性: 39.167557 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.36
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6