N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 366711
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1ccncc1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC1CCCCC1)CCc1ccncc1
• InChI: InChI=1S/C19H27N3O2/c23-18(7-6-15-8-10-20-11-9-15)21-17-12-19(24)22(14-17)13-16-4-2-1-3-5-16/h8-11,16-17H,1-7,12-14H2,(H,21,23)
• InChIKey: YHETTZQSCVAKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.503802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.495989
• LogD (pH = 7.4): 1.6108137
• Log P: 1.6125548
• 摩尔折射率: 92.3744 cm^3
• 极化性: 36.170464 Å^3
• 极化表面积: 62.3 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: 2.84
• LOG S: -3.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6