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

• ChemBase编号: 514450
• 分子式: C18H23FN6O
• 平均质量: 358.4132232
• 单一同位素质量: 358.19173761
• SMILES: n1c(nnn1CCCC(=O)N1[C@@H]2CC[C@H]1CNCC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C18H23FN6O/c19-14-5-3-13(4-6-14)18-21-23-24(22-18)11-1-2-17(26)25-15-7-8-16(25)12-20-10-9-15/h3-6,15-16,20H,1-2,7-12H2/t15-,16+/m1/s1
• InChIKey: YZERNEVLHWWSOC-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9916236
• LogD (pH = 7.4): 0.6612862
• Log P: 1.9926299
• 摩尔折射率: 118.5094 cm^3
• 极化性: 36.87842 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.25
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5