(3S,9R)-11-(2,4,5-trifluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 593192
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C(=O)c1c(cc(c(c1)F)F)F)C2
• Canonical SMILES: O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C17H16F3N3O3/c18-10-7-12(20)11(19)6-9(10)15(24)21-4-5-23-14(8-21)17(26)22-3-1-2-13(22)16(23)25/h6-7,13-14H,1-5,8H2/t13-,14+/m0/s1
• InChIKey: HIIOBEQRPCXYFX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9R)-11-(2,4,5-trifluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,9R)-11-(2,4,5-trifluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,11aR)-2-(2,4,5-trifluorobenzoyl)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): 0.42278984
• LogD (pH = 7.4): 0.42278987
• Log P: 0.42278987
• 摩尔折射率: 84.073 cm^3
• 极化性: 31.212908 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: 1.36
• LOG S: -0.97
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1