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

• ChemBase编号: 721706
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N5O2/c1-14(2)19-21(28)25-9-8-24(13-18(25)20(27)23-19)11-16-10-22-26(12-16)17-6-4-15(3)5-7-17/h4-7,10,12,14,18-19H,8-9,11,13H2,1-3H3,(H,23,27)/t18-,19-/m1/s1
• InChIKey: DZMKBZRYKFTAPH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-isopropyl-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-isopropyl-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: 11.0199175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97351146
• LogD (pH = 7.4): 1.8175167
• Log P: 1.852158
• 摩尔折射率: 107.8041 cm^3
• 极化性: 41.906757 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -1.85
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3