N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 577128
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)NC2CC(=O)N(C2)C2CCCCCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C19H27N3O3/c1-12-9-16(23)18(13(2)20-12)19(25)21-14-10-17(24)22(11-14)15-7-5-3-4-6-8-15/h9,14-15H,3-8,10-11H2,1-2H3,(H,20,23)(H,21,25)
• InChIKey: UPDODYDYAUUHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.789965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.16936
• LogD (pH = 7.4): 1.1693436
• Log P: 1.1693605
• 摩尔折射率: 97.7638 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.44
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3