(3R,9R)-11-[4-(trifluoromethoxy)benzoyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 660409
• 分子式: C18H18F3N3O4
• 平均质量: 397.3484296
• 单一同位素质量: 397.12494073
• SMILES: [C@H]12N(C(=O)[C@@H]3N(C1=O)CCC3)CCN(C2)C(=O)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C1[C@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c19-18(20,21)28-12-5-3-11(4-6-12)15(25)22-8-9-24-14(10-22)17(27)23-7-1-2-13(23)16(24)26/h3-6,13-14H,1-2,7-10H2/t13-,14-/m1/s1
• InChIKey: CEBPSLVSIFVGGJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-[4-(trifluoromethoxy)benzoyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3R,9R)-11-[4-(trifluoromethoxy)benzoyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aR,11aR)-2-[4-(trifluoromethoxy)benzoyl]octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 17.334558
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4257956
• LogD (pH = 7.4): 1.4257957
• Log P: 1.4257957
• 摩尔折射率: 86.4941 cm^3
• 极化性: 33.878006 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -1.4
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2