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

• ChemBase编号: 491969
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1
• InChI: InChI=1S/C26H29N5O2S/c1-19-7-9-22(10-8-19)31-15-21(13-27-31)14-29-11-12-30-24(16-29)25(32)28-23(26(30)33)18-34-17-20-5-3-2-4-6-20/h2-10,13,15,23-24H,11-12,14,16-18H2,1H3,(H,28,32)/t23-,24+/m0/s1
• InChIKey: VHODFRFRUZOYKK-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-{[1-(4-methylphenyl)-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-(4-methylphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(benzylthio)methyl]-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: 10.937227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1422727
• LogD (pH = 7.4): 2.9862595
• Log P: 3.020919
• 摩尔折射率: 135.8476 cm^3
• 极化性: 52.723797 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: 4.5
• LOG S: -3.75
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7