(7S,9aR)-N-(3-fluorophenyl)-7-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 696359
• 分子式: C15H17FN4O3
• 平均质量: 320.3188832
• 单一同位素质量: 320.12846864
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C15H17FN4O3/c1-9-14(22)20-6-5-19(8-12(20)13(21)17-9)15(23)18-11-4-2-3-10(16)7-11/h2-4,7,9,12H,5-6,8H2,1H3,(H,17,21)(H,18,23)/t9-,12+/m0/s1
• InChIKey: KNBRUAUXUFGOFR-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9aR)-N-(3-fluorophenyl)-7-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (7S,9aR)-N-(3-fluorophenyl)-7-methyl-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (7S,9aR)-N-(3-fluorophenyl)-7-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.314108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08176096
• LogD (pH = 7.4): -0.08222374
• Log P: -0.08175505
• 摩尔折射率: 80.4124 cm^3
• 极化性: 30.013254 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.36
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1