3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 530223
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C21H26N4O2/c1-15-14-22-8-7-19(15)24-9-4-10-25(12-11-24)21(27)17-13-16-5-2-3-6-18(16)23-20(17)26/h7-8,13-14H,2-6,9-12H2,1H3,(H,23,26)
• InChIKey: BVUBFTGZZWABDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.970107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30279458
• LogD (pH = 7.4): 0.36288986
• Log P: 1.1965177
• 摩尔折射率: 107.4574 cm^3
• 极化性: 39.704857 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2