(2S,4R)-7-(4-fluorobenzoyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

• ChemBase编号: 190571
• 分子式: C17H17FN2O
• 平均质量: 284.3280832
• 单一同位素质量: 284.13249139
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C17H17FN2O/c1-9-14-13(8-12-15(14)17(12,2)3)20(19-9)16(21)10-4-6-11(18)7-5-10/h4-7,12,15H,8H2,1-3H3/t12-,15-/m1/s1
• InChIKey: SLAYXOPFRRSKDD-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-7-(4-fluorobenzoyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene
• IUPAC传统名: (2S,4R)-7-(4-fluorobenzoyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene

登记号

• PubChem SID: 164246481
• PubChem CID: 905119

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7500725
• LogD (pH = 7.4): 2.7500744
• Log P: 2.7500746
• 摩尔折射率: 79.1245 cm^3
• 极化性: 29.46246 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds