(1S,4S)-2-benzyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 538964
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1n(cc(n1)CN1[C@H]2C[C@H](N(C2)Cc2ccccc2)C1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2C[C@H]1CN2Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-3-7-17(8-4-1)12-24-15-21-11-20(24)16-25(21)13-18-14-26(23-22-18)19-9-5-2-6-10-19/h1-10,14,20-21H,11-13,15-16H2/t20-,21-/m0/s1
• InChIKey: AKGLQCRNHUMSLU-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65775424
• LogD (pH = 7.4): 2.4318376
• Log P: 3.2806187
• 摩尔折射率: 103.6967 cm^3
• 极化性: 40.644787 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.33
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5