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

• ChemBase编号: 609878
• 分子式: C20H24ClN5O2
• 平均质量: 401.88986
• 单一同位素质量: 401.16185271
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1cn(nc1)c1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN5O2/c1-13(2)18-20(28)25-7-6-24(12-17(25)19(27)23-18)10-14-9-22-26(11-14)16-5-3-4-15(21)8-16/h3-5,8-9,11,13,17-18H,6-7,10,12H2,1-2H3,(H,23,27)/t17-,18-/m1/s1
• InChIKey: RECSQQVZSSEEBI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-{[1-(3-chlorophenyl)-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)-8-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-3-isopropyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-isopropyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.979646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0954978
• LogD (pH = 7.4): 1.91081
• Log P: 1.9427812
• 摩尔折射率: 107.5677 cm^3
• 极化性: 42.026707 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: 3.47
• LOG S: -2.04
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3