(3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 698605
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1cn(nc1)c1ccc(cc1)C)CC2)[C@H](OCc1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C27H31N5O3/c1-19-8-10-23(11-9-19)32-16-22(14-28-32)15-30-12-13-31-24(17-30)26(33)29-25(27(31)34)20(2)35-18-21-6-4-3-5-7-21/h3-11,14,16,20,24-25H,12-13,15,17-18H2,1-2H3,(H,29,33)/t20-,24-,25+/m1/s1
• InChIKey: RWDGHYOSIDCCBY-ZPZUNKDASA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.725734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.823281
• LogD (pH = 7.4): 2.6671941
• Log P: 2.7019274
• 摩尔折射率: 134.1348 cm^3
• 极化性: 52.189697 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.08
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7