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

• ChemBase编号: 598120
• 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(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C25H27N5O3/c1-28-14-19(23(27-28)18-5-3-2-4-6-18)15-29-11-12-30-22(16-29)24(32)26-21(25(30)33)13-17-7-9-20(31)10-8-17/h2-10,14,21-22,31H,11-13,15-16H2,1H3,(H,26,32)/t21-,22+/m0/s1
• InChIKey: GBLYEVPULVYMEF-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(1-methyl-3-phenyl-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-methyl-3-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-hydroxybenzyl)-8-[(1-methyl-3-phenyl-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: 9.4926405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6652725
• LogD (pH = 7.4): 2.028814
• Log P: 2.1791196
• 摩尔折射率: 135.6731 cm^3
• 极化性: 49.09775 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: 2.24
• LOG S: -1.9
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5