N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 510526
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-25(14-16-6-3-2-4-7-16)21-17(8-5-11-23-21)13-24-22(28)18-12-20(27)26(15-18)19-9-10-19/h2-8,11,18-19H,9-10,12-15H2,1H3,(H,24,28)
• InChIKey: RQOVARFQYJVDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.377155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1502056
• LogD (pH = 7.4): 1.8151091
• Log P: 1.838792
• 摩尔折射率: 108.981 cm^3
• 极化性: 41.373775 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.72
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7