5-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 529342
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N2C[C@@H](N(C)C)CCCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C16H22N4O2/c1-11-14(8-12(9-17)15(21)18-11)16(22)20-7-5-4-6-13(10-20)19(2)3/h8,13H,4-7,10H2,1-3H3,(H,18,21)/t13-/m0/s1
• InChIKey: SRSAQSXTZOJIHW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[(3S)-3-(dimethylamino)azepan-1-yl]carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.8713303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5778236
• LogD (pH = 7.4): -1.3434225
• Log P: -1.2306852
• 摩尔折射率: 86.3641 cm^3
• 极化性: 32.058693 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.62
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 2