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

• ChemBase编号: 337030
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCN2[C@H](C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C17H23N3O2/c1-12-4-5-14(13(2)8-12)9-19-6-7-20-15(10-19)17(22)18(3)11-16(20)21/h4-5,8,15H,6-7,9-11H2,1-3H3/t15-/m1/s1
• InChIKey: KXKOJGGDHFDPAV-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.661757
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85829735
• LogD (pH = 7.4): 0.7406538
• Log P: 1.0471774
• 摩尔折射率: 85.8908 cm^3
• 极化性: 32.915375 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: 2.75
• LOG S: 0.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2