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

• ChemBase编号: 821752
• 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(Cc1cscc1)C)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)Cc1cscc1
• InChI: InChI=1S/C23H29N3O2S/c1-26(11-14-4-5-29-13-14)12-19-2-3-20(22(27)24-19)23(28)25-21-17-7-15-6-16(9-17)10-18(21)8-15/h2-5,13,15-18,21H,6-12H2,1H3,(H,24,27)(H,25,28)
• InChIKey: VBFSWUPYDLPZJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.168421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8392993
• LogD (pH = 7.4): 2.3421187
• Log P: 2.5654655
• 摩尔折射率: 117.0967 cm^3
• 极化性: 44.514618 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: -4.83
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6