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

• ChemBase编号: 373419
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C25H27N5O2/c1-18-7-9-21(10-8-18)30-16-20(14-26-30)15-28-11-12-29-23(17-28)24(31)27-22(25(29)32)13-19-5-3-2-4-6-19/h2-10,14,16,22-23H,11-13,15,17H2,1H3,(H,27,31)/t22-,23+/m0/s1
• InChIKey: IRJOEEGUKMZTOQ-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-benzyl-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-benzyl-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-benzyl-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: 11.00407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7423427
• LogD (pH = 7.4): 2.5863454
• Log P: 2.620989
• 摩尔折射率: 123.4275 cm^3
• 极化性: 47.820095 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -2.67
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5