(9aR)-8-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 561168
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cc(c(cc1)C)F
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C16H20FN3O2/c1-11-3-4-12(7-13(11)17)8-19-5-6-20-14(9-19)16(22)18(2)10-15(20)21/h3-4,7,14H,5-6,8-10H2,1-2H3/t14-/m1/s1
• InChIKey: BVMABUPGIBKRSQ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-8-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-8-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-8-(3-fluoro-4-methylbenzyl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3578141
• LogD (pH = 7.4): 0.625684
• Log P: 0.67645794
• 摩尔折射率: 81.066 cm^3
• 极化性: 30.852839 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: 0.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2