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

• ChemBase编号: 592467
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(Cc1cn(nc1)c1ccc(cc1)C)CC2)[C@@H](O)C
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O3/c1-13-3-5-16(6-4-13)25-11-15(9-21-25)10-23-7-8-24-17(12-23)19(27)22-18(14(2)26)20(24)28/h3-6,9,11,14,17-18,26H,7-8,10,12H2,1-2H3,(H,22,27)/t14-,17+,18+/m0/s1
• InChIKey: DWAKYFBWFQLYBF-BMGDILEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(1S)-1-hydroxyethyl]-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: 10.578966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54432017
• LogD (pH = 7.4): 0.2995116
• Log P: 0.33432776
• 摩尔折射率: 104.771 cm^3
• 极化性: 40.697304 Å^3
• 极化表面积: 90.7 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -1.06
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4