1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 858284
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C1(C(=O)N2CCN(C3CN4CCC3CC4)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C16H26N4O2/c17-14(21)16(3-4-16)15(22)20-9-7-19(8-10-20)13-11-18-5-1-12(13)2-6-18/h12-13H,1-11H2,(H2,17,21)
• InChIKey: KRCQSZOFURUXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-{[4-(1-azabicyclo[2.2.2]oct-3-yl)piperazin-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.868142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.374935
• LogD (pH = 7.4): -2.5723379
• Log P: -0.63960713
• 摩尔折射率: 83.7193 cm^3
• 极化性: 32.770767 Å^3
• 极化表面积: 69.88 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: -1.73
• LOG S: -1.27
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3