(3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 747601
• 分子式: C17H18F3N3O4
• 平均质量: 385.3377296
• 单一同位素质量: 385.12494073
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O4/c1-9(24)13-16(27)23-7-6-22(8-12(23)14(25)21-13)15(26)10-2-4-11(5-3-10)17(18,19)20/h2-5,9,12-13,24H,6-8H2,1H3,(H,21,25)/t9-,12-,13+/m1/s1
• InChIKey: IHTZOUNAFLBACM-WQAKAFBOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.648358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03049542
• LogD (pH = 7.4): -0.032633092
• Log P: -0.030467989
• 摩尔折射率: 87.6709 cm^3
• 极化性: 32.69854 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.83
• LOG S: -1.84
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2