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

• ChemBase编号: 471947
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCCCC1)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCCCC1)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H33N3O2/c27-21-20(6-5-19(24-21)15-26-7-3-1-2-4-8-26)22(28)25-23-12-16-9-17(13-23)11-18(10-16)14-23/h5-6,16-18H,1-4,7-15H2,(H,24,27)(H,25,28)
• InChIKey: PULIIYDZRBDWAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.186755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56300706
• LogD (pH = 7.4): 1.1943755
• Log P: 2.1327758
• 摩尔折射率: 112.2879 cm^3
• 极化性: 42.90664 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.52
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4