(3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 615017
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H24N4O3/c1-14-3-2-4-16(22-14)12-24-9-10-25-19(13-24)20(27)23-18(21(25)28)11-15-5-7-17(26)8-6-15/h2-8,18-19,26H,9-13H2,1H3,(H,23,27)/t18-,19+/m0/s1
• InChIKey: JUGCEKYQCKGCTF-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.488359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21736333
• LogD (pH = 7.4): 0.69832695
• Log P: 0.7133535
• 摩尔折射率: 103.9179 cm^3
• 极化性: 40.458847 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -0.85
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4