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

• ChemBase编号: 578506
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CC)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)Cc1ccccc1
• InChI: InChI=1S/C27H35N3O2/c1-2-30(16-18-6-4-3-5-7-18)17-23-8-9-24(27(32)29-23)26(31)28-15-25-21-11-19-10-20(13-21)14-22(25)12-19/h3-9,19-22,25H,2,10-17H2,1H3,(H,28,31)(H,29,32)
• InChIKey: ZZYSFVUZSJJSAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.171651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9099928
• LogD (pH = 7.4): 2.662136
• Log P: 3.3009367
• 摩尔折射率: 129.6243 cm^3
• 极化性: 49.55174 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.62
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7