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

• ChemBase编号: 624085
• 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(CCc1ccccc1)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)CCc1ccccc1
• InChI: InChI=1S/C27H35N3O2/c1-30(10-9-18-5-3-2-4-6-18)17-23-7-8-24(27(32)29-23)26(31)28-16-25-21-12-19-11-20(14-21)15-22(25)13-19/h2-8,19-22,25H,9-17H2,1H3,(H,28,31)(H,29,32)
• InChIKey: XCERNJCKTMMBHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.186109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44528544
• LogD (pH = 7.4): 2.209282
• Log P: 3.1073418
• 摩尔折射率: 129.6307 cm^3
• 极化性: 49.4765 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: 3.94
• LOG S: -5.97
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 8