(4aR,7aS)-1-propanoyl-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 347959
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC)CCN2C(=O)CCn2ncnc2)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1cncn1
• InChI: InChI=1S/C14H21N5O4S/c1-2-13(20)18-5-6-19(12-8-24(22,23)7-11(12)18)14(21)3-4-17-10-15-9-16-17/h9-12H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: MEPOJCFRIHTCDA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propanoyl-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propanoyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propionyl-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3758106
• LogD (pH = 7.4): -2.3755705
• Log P: -2.3755674
• 摩尔折射率: 96.4255 cm^3
• 极化性: 33.66962 Å^3
• 极化表面积: 105.47 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: 6
• 质子供体: 0
• Log P: -1.86
• LOG S: -1.51
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 4