(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[3-(methylsulfanyl)propyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 703461
• 分子式: C15H26N4O2S2
• 平均质量: 358.52254
• 单一同位素质量: 358.14971809
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1c(nc[nH]1)C)CCCSC
• Canonical SMILES: CSCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H26N4O2S2/c1-12-13(17-11-16-12)8-19-6-5-18(4-3-7-22-2)14-9-23(20,21)10-15(14)19/h11,14-15H,3-10H2,1-2H3,(H,16,17)/t14-,15+/m0/s1
• InChIKey: PHQKCEZAHOGMBX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[3-(methylsulfanyl)propyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[3-(methylsulfanyl)propyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[3-(methylthio)propyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.17987
• LogD (pH = 7.4): -0.61478543
• Log P: -0.5172093
• 摩尔折射率: 94.8541 cm^3
• 极化性: 38.00883 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -0.42
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6