2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 546487
• 分子式: C17H21FN6O
• 平均质量: 344.3866432
• 单一同位素质量: 344.17608754
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C17H21FN6O/c1-22-8-12-2-7-15(22)10-23(9-12)16(25)11-24-20-17(19-21-24)13-3-5-14(18)6-4-13/h3-6,12,15H,2,7-11H2,1H3/t12-,15-/m1/s1
• InChIKey: VYKDMOFQTDPSEY-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9229246
• LogD (pH = 7.4): 0.8624883
• Log P: 1.9335642
• 摩尔折射率: 114.4243 cm^3
• 极化性: 35.04469 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.97
• LOG S: -3.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3