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

• ChemBase编号: 420325
• 分子式: C16H17F2N3O4
• 平均质量: 353.3206864
• 单一同位素质量: 353.11871248
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C16H17F2N3O4/c1-8(22)13-16(25)21-5-4-20(7-12(21)14(23)19-13)15(24)10-6-9(17)2-3-11(10)18/h2-3,6,8,12-13,22H,4-5,7H2,1H3,(H,19,23)/t8-,12+,13+/m0/s1
• InChIKey: YKXZLBRFIBOMDF-ZEGGKSINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.24443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6229819
• LogD (pH = 7.4): -0.6283743
• Log P: -0.6229126
• 摩尔折射率: 82.13 cm^3
• 极化性: 30.9735 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: 0.21
• LOG S: -1.14
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2