N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 588273
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CCN2C(=O)CCC2)cccn1
• Canonical SMILES: O=C(NCc1cccnc1N(C1CCCCC1)C)CCN1CCCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-23(17-8-3-2-4-9-17)20-16(7-5-12-21-20)15-22-18(25)11-14-24-13-6-10-19(24)26/h5,7,12,17H,2-4,6,8-11,13-15H2,1H3,(H,22,25)
• InChIKey: WJYDDAZZTGWQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.562129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0863491
• LogD (pH = 7.4): 1.7599537
• Log P: 1.7843689
• 摩尔折射率: 102.8695 cm^3
• 极化性: 39.152737 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: 2.28
• LOG S: -2.8
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7