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

• ChemBase编号: 541993
• 分子式: C21H22ClN7O2
• 平均质量: 439.89808
• 单一同位素质量: 439.15235066
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1cn(nc1)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN7O2/c22-16-3-1-2-4-18(16)29-11-14(8-25-29)10-27-5-6-28-19(12-27)20(30)26-17(21(28)31)7-15-9-23-13-24-15/h1-4,8-9,11,13,17,19H,5-7,10,12H2,(H,23,24)(H,26,30)/t17-,19+/m0/s1
• InChIKey: QWYYQZVDWUOKCL-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.432921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9939741
• LogD (pH = 7.4): 0.54142946
• Log P: 0.62296575
• 摩尔折射率: 115.5681 cm^3
• 极化性: 44.787106 Å^3
• 极化表面积: 99.15 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: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -1.55
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 5