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

• ChemBase编号: 314938
• 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)CCC)CN(Cc1cn(nc1)c1cc(Cl)ccc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN5O2/c1-2-4-17-20(28)25-8-7-24(13-18(25)19(27)23-17)11-14-10-22-26(12-14)16-6-3-5-15(21)9-16/h3,5-6,9-10,12,17-18H,2,4,7-8,11,13H2,1H3,(H,23,27)/t17-,18+/m0/s1
• InChIKey: VNFOYLJLCAOKGT-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.015938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1750937
• LogD (pH = 7.4): 1.9904145
• Log P: 2.022377
• 摩尔折射率: 107.6971 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -2.03
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3