N-({1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 348512
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(CNC(=O)C2CC2)CC1
• Canonical SMILES: O=C(C1CC1)NCC1CCN(C1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H25N3O2/c1-22-18-5-3-2-4-16(18)10-17(20(22)25)13-23-9-8-14(12-23)11-21-19(24)15-6-7-15/h2-5,10,14-15H,6-9,11-13H2,1H3,(H,21,24)
• InChIKey: FTCFWQJQXAQSBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(1-methyl-2-oxoquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-({1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.57872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8885881
• LogD (pH = 7.4): -0.18995243
• Log P: 1.1521437
• 摩尔折射率: 98.5967 cm^3
• 极化性: 37.683773 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.91
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5