N-(adamantan-2-ylmethyl)-6-(azepan-1-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 837751
• 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)CN1CCCCCC1)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCCCC1)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H35N3O2/c28-23(25-14-22-18-10-16-9-17(12-18)13-19(22)11-16)21-6-5-20(26-24(21)29)15-27-7-3-1-2-4-8-27/h5-6,16-19,22H,1-4,7-15H2,(H,25,28)(H,26,29)
• InChIKey: AQLPVNJEBHYMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-6-(azepan-1-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-6-(azepan-1-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-6-(1-azepanylmethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.1868925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31950548
• LogD (pH = 7.4): 1.4378772
• Log P: 2.3762875
• 摩尔折射率: 117.0061 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.92
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5