(3S,9R)-11-(2,5-difluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 621235
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C(=O)c1c(ccc(c1)F)F)C2
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CCC1)F
• InChI: InChI=1S/C17H17F2N3O3/c18-10-3-4-12(19)11(8-10)15(23)20-6-7-22-14(9-20)17(25)21-5-1-2-13(21)16(22)24/h3-4,8,13-14H,1-2,5-7,9H2/t13-,14+/m0/s1
• InChIKey: MLHXAUXTCHBMPX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9R)-11-(2,5-difluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,9R)-11-(2,5-difluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,11aR)-2-(2,5-difluorobenzoyl)octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 17.3345
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28008792
• LogD (pH = 7.4): 0.28008792
• Log P: 0.28008792
• 摩尔折射率: 83.8566 cm^3
• 极化性: 31.386913 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -0.52
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1