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

• ChemBase编号: 824243
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-13(2)9-17-20(25)23-8-7-22(12-18(23)19(24)21-17)11-16-6-5-14(3)15(4)10-16/h5-6,10,13,17-18H,7-9,11-12H2,1-4H3,(H,21,24)/t17-,18-/m1/s1
• InChIKey: HQENSANVOZRMNW-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99980545
• LogD (pH = 7.4): 2.4552186
• Log P: 2.6463757
• 摩尔折射率: 99.1616 cm^3
• 极化性: 38.437695 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -1.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3