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

• ChemBase编号: 854101
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(c1)SC
• InChI: InChI=1S/C18H25N3O2S/c1-3-5-15-18(23)21-9-8-20(12-16(21)17(22)19-15)11-13-6-4-7-14(10-13)24-2/h4,6-7,10,15-16H,3,5,8-9,11-12H2,1-2H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: TURIAAPJSPFFNG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.188535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8037707
• LogD (pH = 7.4): 1.8929123
• Log P: 1.960731
• 摩尔折射率: 97.2895 cm^3
• 极化性: 37.952667 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -0.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2