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

• ChemBase编号: 507731
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)nnn(c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c27-22(25-14-16-11-12-19(25)13-16)20-15-26(24-23-20)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,19,21H,11-14H2/t16-,19-/m0/s1
• InChIKey: YSCYIBZXJVIUKE-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[1-(diphenylmethyl)-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): 4.014359
• LogD (pH = 7.4): 4.014359
• Log P: 4.014359
• 摩尔折射率: 115.2658 cm^3
• 极化性: 39.6349 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: 2.46
• LOG S: -3.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4