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

• ChemBase编号: 693124
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O4/c1-9(21)13-16(24)20-7-6-19(8-12(20)14(22)18-13)15(23)10-2-4-11(17)5-3-10/h2-5,9,12-13,21H,6-8H2,1H3,(H,18,22)/t9-,12+,13+/m0/s1
• InChIKey: CPSMTUSDFKWOLU-ZWKOPEQDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-(4-fluorobenzoyl)-3-[(1S)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-8-(4-fluorobenzoyl)-3-[(1S)-1-hydroxyethyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-8-(4-fluorobenzoyl)-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: 9.887406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7656304
• LogD (pH = 7.4): -0.76686484
• Log P: -0.7656145
• 摩尔折射率: 81.9136 cm^3
• 极化性: 31.161697 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: 0.04
• LOG S: -0.83
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2