2-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase编号: 487535
• 分子式: C15H17F3N2O
• 平均质量: 298.3034896
• 单一同位素质量: 298.12929783
• SMILES: c1(C(=O)N2CC3N(CCC2)CCC3)c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1C(=O)N1CCCN2C(C1)CCC2)F
• InChI: InChI=1S/C15H17F3N2O/c16-12-8-14(18)13(17)7-11(12)15(21)20-6-2-5-19-4-1-3-10(19)9-20/h7-8,10H,1-6,9H2
• InChIKey: ZRIMRIHESDVAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC传统名: 2-(2,4,5-trifluorobenzoyl)-octahydropyrrolo[1,2-a][1,4]diazepine
• 别名: 2-(2,4,5-trifluorobenzoyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2762107
• LogD (pH = 7.4): 0.105250865
• Log P: 2.0719879
• 摩尔折射率: 73.7057 cm^3
• 极化性: 27.126223 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1