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

• ChemBase编号: 843755
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H25N3O3S/c1-29-18-4-2-3-16(11-18)13-24-9-10-25-20(14-24)21(27)23-19(22(25)28)12-15-5-7-17(26)8-6-15/h2-8,11,19-20,26H,9-10,12-14H2,1H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: HZAHQWGAGCQMNL-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.488727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1894187
• LogD (pH = 7.4): 2.2751646
• Log P: 2.346401
• 摩尔折射率: 114.7644 cm^3
• 极化性: 44.467697 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -1.53
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4