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

• ChemBase编号: 567934
• 分子式: C17H21FN6O
• 平均质量: 344.3866432
• 单一同位素质量: 344.17608754
• SMILES: N1(C(=O)Cn2nnnc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1cnnn1
• InChI: InChI=1S/C17H21FN6O/c18-15-4-1-13(2-5-15)7-22-8-14-3-6-16(10-22)24(9-14)17(25)11-23-12-19-20-21-23/h1-2,4-5,12,14,16H,3,6-11H2/t14-,16+/m0/s1
• InChIKey: DYHSHECMMNAZSC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(1H-tetrazol-1-ylacetyl)-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): -1.6738378
• LogD (pH = 7.4): 0.08550985
• Log P: 0.7554853
• 摩尔折射率: 103.9353 cm^3
• 极化性: 34.396763 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4