(3S,9aR)-3-ethyl-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 352172
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(c1)SC
• InChI: InChI=1S/C17H23N3O2S/c1-3-14-17(22)20-8-7-19(11-15(20)16(21)18-14)10-12-5-4-6-13(9-12)23-2/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,18,21)/t14-,15+/m0/s1
• InChIKey: SOJAZFCPUJSGHJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-ethyl-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-ethyl-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-ethyl-8-[3-(methylthio)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.139729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35920197
• LogD (pH = 7.4): 1.4483342
• Log P: 1.5161624
• 摩尔折射率: 92.6885 cm^3
• 极化性: 36.11255 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -0.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2