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

• ChemBase编号: 499258
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN2[C@H](C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H21N3O2/c1-12-3-5-13(6-4-12)9-18-7-8-19-14(10-18)16(21)17(2)11-15(19)20/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1
• InChIKey: JFCJRGWMEONUQX-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-2-methyl-8-[(4-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-2-methyl-8-[(4-methylphenyl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-2-methyl-8-(4-methylbenzyl)tetrahydro-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): -1.13902
• LogD (pH = 7.4): 0.33277655
• Log P: 0.533756
• 摩尔折射率: 80.8496 cm^3
• 极化性: 31.152082 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: 2.3
• LOG S: 1.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2