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

• ChemBase编号: 637666
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC(C)C)CCN2C(=O)CCc2cnccc2)C1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C19H27N3O4S/c1-14(2)10-19(24)22-9-8-21(16-12-27(25,26)13-17(16)22)18(23)6-5-15-4-3-7-20-11-15/h3-4,7,11,14,16-17H,5-6,8-10,12-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: DPSPCLNURNBFHC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[3-(pyridin-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[3-(3-pyridinyl)propanoyl]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): -0.32758385
• LogD (pH = 7.4): -0.23699388
• Log P: -0.23567167
• 摩尔折射率: 100.4653 cm^3
• 极化性: 40.395454 Å^3
• 极化表面积: 87.65 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: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.21
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5