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

• ChemBase编号: 612682
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1CC1)CCC)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCCN(Cc1ccc(c(=O)[nH]1)C(=O)NC12CC3CC(C2)CC(C1)C3)CC1CC1
• InChI: InChI=1S/C24H35N3O2/c1-2-7-27(14-16-3-4-16)15-20-5-6-21(22(28)25-20)23(29)26-24-11-17-8-18(12-24)10-19(9-17)13-24/h5-6,16-19H,2-4,7-15H2,1H3,(H,25,28)(H,26,29)
• InChIKey: HYUBUSUDXQNRQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.238814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.57865614
• LogD (pH = 7.4): 0.9999117
• Log P: 2.3779378
• 摩尔折射率: 116.7595 cm^3
• 极化性: 44.748344 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: 3.25
• LOG S: -4.37
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6