4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 817239
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: s1c(NC(=O)N2CCN(C3CN4CCC3CC4)CC2)nnc1C1CCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CN2CCC1CC2)Nc1nnc(s1)C1CCC1
• InChI: InChI=1S/C18H28N6OS/c25-18(19-17-21-20-16(26-17)14-2-1-3-14)24-10-8-23(9-11-24)15-12-22-6-4-13(15)5-7-22/h13-15H,1-12H2,(H,19,21,25)
• InChIKey: XFLGAPFETNAXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
• 别名: 4-(1-azabicyclo[2.2.2]oct-3-yl)-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.33475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3532171
• LogD (pH = 7.4): -0.5759165
• Log P: 1.1020813
• 摩尔折射率: 104.6569 cm^3
• 极化性: 39.148457 Å^3
• 极化表面积: 64.6 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: 1.64
• LOG S: -3.35
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3