(1S,6R)-9-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 618919
• 分子式: C16H17FN6O2
• 平均质量: 344.3435832
• 单一同位素质量: 344.13970203
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C16H17FN6O2/c17-11-3-1-10(2-4-11)16-19-21-22(20-16)9-15(25)23-12-5-6-13(23)8-18-14(24)7-12/h1-4,12-13H,5-9H2,(H,18,24)/t12-,13+/m1/s1
• InChIKey: AWJFYUFLKAXXOB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.958277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0202167
• LogD (pH = 7.4): 1.0202167
• Log P: 1.0202168
• 摩尔折射率: 108.9681 cm^3
• 极化性: 32.96731 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.75
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3