N-(adamantan-1-yl)-6-{[benzyl(butyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 555651
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CCCC)C(=O)NC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NC12CC3CC(C2)CC(C1)C3)Cc1ccccc1
• InChI: InChI=1S/C28H37N3O2/c1-2-3-11-31(18-20-7-5-4-6-8-20)19-24-9-10-25(26(32)29-24)27(33)30-28-15-21-12-22(16-28)14-23(13-21)17-28/h4-10,21-23H,2-3,11-19H2,1H3,(H,29,32)(H,30,33)
• InChIKey: QSDWUTZSBFCVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-6-{[benzyl(butyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-6-{[benzyl(butyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-1-adamantyl-6-{[benzyl(butyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.177852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3514084
• LogD (pH = 7.4): 3.1235921
• Log P: 3.9239507
• 摩尔折射率: 134.0311 cm^3
• 极化性: 51.395584 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.18
• LOG S: -6.13
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7