1-cyclohexyl-4-[6-(pyrrolidin-1-yl)pyridine-3-carbonyl]-1,4-diazepane

• ChemBase编号: 677588
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H32N4O/c26-21(18-9-10-20(22-17-18)24-11-4-5-12-24)25-14-6-13-23(15-16-25)19-7-2-1-3-8-19/h9-10,17,19H,1-8,11-16H2
• InChIKey: ZPFBUPSBETWYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[6-(pyrrolidin-1-yl)pyridine-3-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-[6-(pyrrolidin-1-yl)pyridine-3-carbonyl]-1,4-diazepane
• 别名: 1-cyclohexyl-4-{[6-(1-pyrrolidinyl)-3-pyridinyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3935616
• LogD (pH = 7.4): 1.2441196
• Log P: 2.8682146
• 摩尔折射率: 106.9857 cm^3
• 极化性: 40.364887 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.78
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3