(1S,4S)-2-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 416412
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)nnn(c1)C1CCCCC1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C15H22N4O/c20-15(18-9-11-6-7-13(18)8-11)14-10-19(17-16-14)12-4-2-1-3-5-12/h10-13H,1-9H2/t11-,13-/m0/s1
• InChIKey: VARZOBUOVMQWGN-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3049164
• LogD (pH = 7.4): 2.3049164
• Log P: 2.3049164
• 摩尔折射率: 87.3846 cm^3
• 极化性: 28.954918 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2