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

• ChemBase编号: 822962
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1
• InChI: InChI=1S/C26H29N5O3S/c1-34-24-10-6-5-9-22(24)31-15-20(13-27-31)14-29-11-12-30-23(16-29)25(32)28-21(26(30)33)18-35-17-19-7-3-2-4-8-19/h2-10,13,15,21,23H,11-12,14,16-18H2,1H3,(H,28,32)/t21-,23+/m0/s1
• InChIKey: DHDQRDUCNOQITC-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-{[1-(2-methoxyphenyl)-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-(2-methoxyphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(benzylthio)methyl]-8-{[1-(2-methoxyphenyl)-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: 10.884823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5240192
• LogD (pH = 7.4): 2.319566
• Log P: 2.3498263
• 摩尔折射率: 137.2696 cm^3
• 极化性: 53.48185 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.24
• LOG S: -3.17
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7