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

• ChemBase编号: 384875
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H29N3O3/c1-13-10-14(2)22(3)20(26)18(13)19(25)21-15-11-17(24)23(12-15)16-8-6-4-5-7-9-16/h10,15-16H,4-9,11-12H2,1-3H3,(H,21,25)
• InChIKey: IMNSGPXIGGLYFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.338069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.177435
• LogD (pH = 7.4): 1.1774353
• Log P: 1.1774354
• 摩尔折射率: 101.5523 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3