N-(3-carbamoyl-4-fluorophenyl)-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 849682
• 分子式: C16H20FN5O3
• 平均质量: 349.3601032
• 单一同位素质量: 349.15501775
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1cc(C(=O)N)c(cc1)F)C2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C16H20FN5O3/c1-20-4-5-21-6-7-22(9-13(21)15(20)24)16(25)19-10-2-3-12(17)11(8-10)14(18)23/h2-3,8,13H,4-7,9H2,1H3,(H2,18,23)(H,19,25)
• InChIKey: QLJMSGWSVWHOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-fluorophenyl)-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-fluorophenyl)-8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-fluorophenyl]-8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.426306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7898851
• LogD (pH = 7.4): -0.6775856
• Log P: -0.67595124
• 摩尔折射率: 90.2125 cm^3
• 极化性: 33.15884 Å^3
• 极化表面积: 98.98 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: -0.57
• LOG S: -2.57
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 2