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

• ChemBase编号: 741356
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(C)C)C)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)CC(C)C)C
• InChI: InChI=1S/C23H31N5O3/c1-16(2)11-19-23(30)27-10-9-26(15-20(27)22(29)25(19)3)13-17-12-24-28(14-17)18-7-5-6-8-21(18)31-4/h5-8,12,14,16,19-20H,9-11,13,15H2,1-4H3/t19-,20+/m0/s1
• InChIKey: TWGFSVBXEATMQK-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.636406
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8892709
• LogD (pH = 7.4): 1.736511
• Log P: 1.7713562
• 摩尔折射率: 118.8008 cm^3
• 极化性: 46.352615 Å^3
• 极化表面积: 70.91 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: 0
• Log P: 3.93
• LOG S: -1.08
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4