(1S,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 182827
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: n12c([C@@H]3CN(C(=O)c4cc(C(F)(F)F)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O2/c20-19(21,22)15-4-1-3-13(8-15)18(26)23-9-12-7-14(11-23)16-5-2-6-17(25)24(16)10-12/h1-6,8,12,14H,7,9-11H2/t12?,14-/m0/s1
• InChIKey: DTBIJJWMZYAFJH-PYMCNQPYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164238737
• PubChem CID: 1760662

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0621047
• LogD (pH = 7.4): 2.0621116
• Log P: 2.0621116
• 摩尔折射率: 93.1384 cm^3
• 极化性: 33.069733 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds