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

• ChemBase编号: 769624
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1cscc1)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)Cc1cscc1
• InChI: InChI=1S/C24H31N3O2S/c1-27(12-15-4-5-30-14-15)13-20-2-3-21(24(29)26-20)23(28)25-11-22-18-7-16-6-17(9-18)10-19(22)8-16/h2-5,14,16-19,22H,6-13H2,1H3,(H,25,28)(H,26,29)
• InChIKey: NNHCDKUBHQAIBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.168502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9984049
• LogD (pH = 7.4): 2.5012243
• Log P: 2.7245708
• 摩尔折射率: 121.9815 cm^3
• 极化性: 46.354393 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: 2.86
• LOG S: -5.22
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7