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

• ChemBase编号: 671033
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCCC)C)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C22H33N3O2/c1-3-4-7-25(2)13-18-5-6-19(21(26)23-18)22(27)24-20-16-9-14-8-15(11-16)12-17(20)10-14/h5-6,14-17,20H,3-4,7-13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: PJEDKWXCJJGHBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.186069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4024231
• LogD (pH = 7.4): 1.3616492
• Log P: 2.2591612
• 摩尔折射率: 109.2519 cm^3
• 极化性: 41.793575 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.51
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5