(1R,3S,5S)-8-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 457974
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1n(cc(n1)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1ccccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c21-16-8-14-6-7-15(9-16)19(14)10-12-11-20(18-17-12)13-4-2-1-3-5-13/h1-5,11,14-16,21H,6-10H2/t14-,15+,16+
• InChIKey: YXWVASKWWDZFLL-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.368418
• LogD (pH = 7.4): 1.2340219
• Log P: 1.5444484
• 摩尔折射率: 81.4029 cm^3
• 极化性: 31.945122 Å^3
• 极化表面积: 54.18 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: 0.91
• LOG S: -1.04
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3