6-[4-(2-cyclopropylacetyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 793374
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: N1(C(=O)CC2CC2)CC(CN(c2nc(C#N)ccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC(C1)O)C(=O)CC1CC1
• InChI: InChI=1S/C16H20N4O2/c17-9-13-2-1-3-15(18-13)19-6-7-20(11-14(21)10-19)16(22)8-12-4-5-12/h1-3,12,14,21H,4-8,10-11H2
• InChIKey: MJTNKKCKFFCNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-cyclopropylacetyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[4-(2-cyclopropylacetyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-2-carbonitrile
• 别名: 6-[4-(cyclopropylacetyl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.480657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1118165
• LogD (pH = 7.4): 1.1120944
• Log P: 1.112098
• 摩尔折射率: 82.2509 cm^3
• 极化性: 31.217968 Å^3
• 极化表面积: 80.46 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.88
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3