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

• ChemBase编号: 606370
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(N(C2CCCCC2)C)nccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H30N4O2/c1-15(24-13-7-11-18(24)25)20(26)22-14-16-8-6-12-21-19(16)23(2)17-9-4-3-5-10-17/h6,8,12,15,17H,3-5,7,9-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: VNQBAFZANJQJON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.270632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4181046
• LogD (pH = 7.4): 2.0917056
• Log P: 2.1161203
• 摩尔折射率: 102.664 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6