(3R,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 743938
• 分子式: C22H20F3N3O5
• 平均质量: 463.4065096
• 单一同位素质量: 463.13550542
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H20F3N3O5/c23-22(24,25)33-16-7-3-14(4-8-16)20(31)27-9-10-28-18(12-27)19(30)26-17(21(28)32)11-13-1-5-15(29)6-2-13/h1-8,17-18,29H,9-12H2,(H,26,30)/t17-,18-/m1/s1
• InChIKey: VAVQJMOIALJEPW-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[4-(trifluoromethoxy)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-(4-hydroxybenzyl)-8-[4-(trifluoromethoxy)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.471391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5058453
• LogD (pH = 7.4): 2.502271
• Log P: 2.505891
• 摩尔折射率: 105.4049 cm^3
• 极化性: 41.031193 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.87
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4