N-(5-methyl-1,3,4-thiadiazol-2-yl)-10-azabicyclo[4.3.1]decane-10-carboxamide

• ChemBase编号: 359914
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: C(=O)(Nc1sc(nn1)C)N1C2CCCC1CCCC2
• Canonical SMILES: Cc1nnc(s1)NC(=O)N1C2CCCCC1CCC2
• InChI: InChI=1S/C13H20N4OS/c1-9-15-16-12(19-9)14-13(18)17-10-5-2-3-6-11(17)8-4-7-10/h10-11H,2-8H2,1H3,(H,14,16,18)
• InChIKey: USJIPKLPICNCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-10-azabicyclo[4.3.1]decane-10-carboxamide
• IUPAC传统名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-10-azabicyclo[4.3.1]decane-10-carboxamide
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-10-azabicyclo[4.3.1]decane-10-carboxamide

理论计算性质

JChem

• Acid pKa: 10.293325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1719506
• LogD (pH = 7.4): 2.1714315
• Log P: 2.1719587
• 摩尔折射率: 76.8617 cm^3
• 极化性: 28.359726 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.27
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1