(1R,5S)-6-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 463325
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)nnn(c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c28-23(26-15-17-8-7-13-20(26)14-17)21-16-27(25-24-21)22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,16-17,20,22H,7-8,13-15H2/t17-,20+/m1/s1
• InChIKey: VNUOLPRBFLIYQD-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4589276
• LogD (pH = 7.4): 4.458928
• Log P: 4.458928
• 摩尔折射率: 119.8668 cm^3
• 极化性: 41.477604 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.02
• LOG S: -5.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4