(1S,4S)-2-benzyl-5-(1H-1,2,3-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 632067
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: N1(C(=O)c2[nH]nnc2)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)c1cnn[nH]1
• InChI: InChI=1S/C15H17N5O/c21-15(14-7-16-18-17-14)20-10-12-6-13(20)9-19(12)8-11-4-2-1-3-5-11/h1-5,7,12-13H,6,8-10H2,(H,16,17,18)/t12-,13-/m0/s1
• InChIKey: QVTIEOFOWMPRSM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-benzyl-5-(1H-1,2,3-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-benzyl-5-(3H-1,2,3-triazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-benzyl-5-(1H-1,2,3-triazol-5-ylcarbonyl)-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 5.892869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1076024
• LogD (pH = 7.4): -0.7059458
• Log P: -0.6625941
• 摩尔折射率: 79.7512 cm^3
• 极化性: 29.821632 Å^3
• 极化表面积: 65.12 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: -0.25
• LOG S: -2.36
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3