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

• ChemBase编号: 865659
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H27N5O4/c1-34-23-5-3-2-4-21(23)30-15-18(13-26-30)14-28-10-11-29-22(16-28)24(32)27-20(25(29)33)12-17-6-8-19(31)9-7-17/h2-9,13,15,20,22,31H,10-12,14,16H2,1H3,(H,27,32)/t20-,22+/m0/s1
• InChIKey: DZUWBWNPGCTKRI-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.481328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.82048917
• LogD (pH = 7.4): 1.6126543
• Log P: 1.6463311
• 摩尔折射率: 126.8304 cm^3
• 极化性: 49.188477 Å^3
• 极化表面积: 99.93 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: 7
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.0
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5