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

• ChemBase编号: 468118
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C19H26ClN3O3/c1-11-16(18(25)21-12(2)17(11)20)19(26)22-13-9-15(24)23(10-13)14-7-5-3-4-6-8-14/h13-14H,3-10H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: BYEFBSJDPLGXCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4623296
• LogD (pH = 7.4): 1.4603087
• Log P: 1.4623557
• 摩尔折射率: 101.3718 cm^3
• 极化性: 38.571503 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: 1.46
• LOG S: -3.22
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3