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

• ChemBase编号: 751220
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CSCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H27N5O2S/c31-24-23-16-28(14-20-13-26-30(15-20)21-9-5-2-6-10-21)11-12-29(23)25(32)22(27-24)18-33-17-19-7-3-1-4-8-19/h1-10,13,15,22-23H,11-12,14,16-18H2,(H,27,31)/t22-,23+/m0/s1
• InChIKey: MDLFKPSZDJDPIU-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-[(1-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(benzylthio)methyl]-8-[(1-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: 10.935125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6309421
• LogD (pH = 7.4): 2.4730217
• Log P: 2.5074975
• 摩尔折射率: 130.8064 cm^3
• 极化性: 50.960705 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.19
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7