(1S,5R)-N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 581416
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C16H28N6O/c1-5-6-7-22-13(18-19-20-22)17-14(23)21-11-16(4)9-12(21)8-15(2,3)10-16/h12H,5-11H2,1-4H3,(H,17,18,20,23)/t12-,16-/m1/s1
• InChIKey: YMZRYBJNXNWWBH-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(1-butyl-1,2,3,4-tetrazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-N-(1-butyl-1H-tetrazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.74689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.923353
• LogD (pH = 7.4): 2.905447
• Log P: 2.9235866
• 摩尔折射率: 102.7896 cm^3
• 极化性: 33.847286 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.8
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4