(3R,9aR)-3-[(benzylsulfanyl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 690906
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1
• InChI: InChI=1S/C22H26N4O2S/c1-16-6-5-9-18(23-16)12-25-10-11-26-20(13-25)21(27)24-19(22(26)28)15-29-14-17-7-3-2-4-8-17/h2-9,19-20H,10-15H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: WNCIQJSYNWDCRZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(benzylthio)methyl]-8-[(6-methyl-2-pyridinyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.052984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92089915
• LogD (pH = 7.4): 1.4052308
• Log P: 1.4168488
• 摩尔折射率: 114.3571 cm^3
• 极化性: 44.750046 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -1.95
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6