(9aR)-N-(3-fluorophenyl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 317747
• 分子式: C15H17FN4O3
• 平均质量: 320.3188832
• 单一同位素质量: 320.12846864
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C(=O)Nc1cc(F)ccc1)C2
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCN2[C@H](C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C15H17FN4O3/c1-18-9-13(21)20-6-5-19(8-12(20)14(18)22)15(23)17-11-4-2-3-10(16)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H,17,23)/t12-/m1/s1
• InChIKey: BSJULXSYYCEEAV-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-N-(3-fluorophenyl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (9aR)-N-(3-fluorophenyl)-8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (9aR)-N-(3-fluorophenyl)-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.858012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42684326
• LogD (pH = 7.4): -0.42684466
• Log P: -0.42684323
• 摩尔折射率: 80.8152 cm^3
• 极化性: 30.013254 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.16
• LOG S: -1.21
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1