(4aS,7aR)-1-[3-(methylsulfanyl)propanoyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 613921
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCSC)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: CSCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C16H23N3O3S2/c1-23-8-4-16(20)19-7-6-18(10-13-3-2-5-17-9-13)14-11-24(21,22)12-15(14)19/h2-3,5,9,14-15H,4,6-8,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: DSKKQGMGDCOMRI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(methylsulfanyl)propanoyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(methylsulfanyl)propanoyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(methylthio)propanoyl]-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4387247
• LogD (pH = 7.4): -0.39161646
• Log P: -0.39098167
• 摩尔折射率: 94.7885 cm^3
• 极化性: 38.226376 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -1.86
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5