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

• ChemBase编号: 711077
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H27N5O3/c1-17-2-6-20(7-3-17)30-15-19(13-26-30)14-28-10-11-29-23(16-28)24(32)27-22(25(29)33)12-18-4-8-21(31)9-5-18/h2-9,13,15,22-23,31H,10-12,14,16H2,1H3,(H,27,32)/t22-,23+/m0/s1
• InChIKey: FEVVARDFODIEPJ-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-{[1-(4-methylphenyl)-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-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-hydroxybenzyl)-8-{[1-(4-methylphenyl)-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: 9.483991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4387442
• LogD (pH = 7.4): 2.279354
• Log P: 2.3174238
• 摩尔折射率: 125.4084 cm^3
• 极化性: 48.42168 Å^3
• 极化表面积: 90.7 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: 2.88
• LOG S: -2.53
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5