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

• ChemBase编号: 568300
• 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(CC2)CCCc1ccccc1
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)13-17-20(25)23-12-11-22(14-18(23)19(24)21-17)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: HKMFCPVJWUPTCT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(2-methylpropyl)-8-(3-phenylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(2-methylpropyl)-8-(3-phenylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isobutyl-8-(3-phenylpropyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.505473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2842137
• LogD (pH = 7.4): 1.9519343
• Log P: 2.352763
• 摩尔折射率: 98.4352 cm^3
• 极化性: 38.51906 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -1.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5