(3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 419551
• 分子式: C16H16F3N3O4
• 平均质量: 371.3111496
• 单一同位素质量: 371.10929067
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C16H16F3N3O4/c1-7(23)13-16(26)22-3-2-21(6-12(22)14(24)20-13)15(25)8-4-10(18)11(19)5-9(8)17/h4-5,7,12-13,23H,2-3,6H2,1H3,(H,20,24)/t7-,12-,13+/m1/s1
• InChIKey: YUBMJQSFLQTRHD-BLBGDKDGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(2,4,5-trifluorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 8.635323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48049232
• LogD (pH = 7.4): -0.50189364
• Log P: -0.48021066
• 摩尔折射率: 82.3464 cm^3
• 极化性: 30.81722 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -1.4
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2