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

• ChemBase编号: 840680
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C21H27N5O3/c1-3-6-16-21(28)25-10-9-24(14-18(25)20(27)23-16)12-15-11-22-26(13-15)17-7-4-5-8-19(17)29-2/h4-5,7-8,11,13,16,18H,3,6,9-10,12,14H2,1-2H3,(H,23,27)/t16-,18+/m0/s1
• InChIKey: ITCJNKRLJVEENO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[1-(2-methoxyphenyl)-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-(2-methoxyphenyl)pyrazol-4-yl]methyl}-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[1-(2-methoxyphenyl)-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: 10.989556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43485373
• LogD (pH = 7.4): 1.230427
• Log P: 1.2606611
• 摩尔折射率: 109.3555 cm^3
• 极化性: 42.67362 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -1.28
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3