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

• ChemBase编号: 683000
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1sccc1)C)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)Cc1cccs1
• InChI: InChI=1S/C23H29N3O2S/c1-26(13-19-3-2-6-29-19)12-18-4-5-20(22(27)24-18)23(28)25-21-16-8-14-7-15(10-16)11-17(21)9-14/h2-6,14-17,21H,7-13H2,1H3,(H,24,27)(H,25,28)
• InChIKey: KKLGNUAQYDDKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.169062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7552973
• LogD (pH = 7.4): 2.3702588
• Log P: 2.6979048
• 摩尔折射率: 116.8808 cm^3
• 极化性: 44.51724 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.99
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6