4-(4-cyclopropanecarbonyl-6-hydroxy-1,4-diazepan-1-yl)-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 368910
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(N2CC(CN(C(=O)C3CC3)CC2)O)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCN(CC(C1)O)C(=O)C1CC1
• InChI: InChI=1S/C16H20N4O3/c1-23-15-13(8-17)14(4-5-18-15)19-6-7-20(10-12(21)9-19)16(22)11-2-3-11/h4-5,11-12,21H,2-3,6-7,9-10H2,1H3
• InChIKey: GIHOJYCDVQHFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropanecarbonyl-6-hydroxy-1,4-diazepan-1-yl)-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-(4-cyclopropanecarbonyl-6-hydroxy-1,4-diazepan-1-yl)-2-methoxypyridine-3-carbonitrile
• 别名: 4-[4-(cyclopropylcarbonyl)-6-hydroxy-1,4-diazepan-1-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.483225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37805876
• LogD (pH = 7.4): 0.37995067
• Log P: 0.3799749
• 摩尔折射率: 84.511 cm^3
• 极化性: 31.924368 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.38
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3