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

• ChemBase编号: 776155
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC(C)(C)C)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)CC(C)(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-18(2,3)10-17(22)21-9-8-20(11-14-4-6-19-7-5-14)15-12-25(23,24)13-16(15)21/h4-7,15-16H,8-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HZSRWUYVIZXJBP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,3-dimethylbutanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,3-dimethylbutanoyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,3-dimethylbutanoyl)-4-(4-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): 0.21338426
• LogD (pH = 7.4): 0.2820969
• Log P: 0.28304574
• 摩尔折射率: 95.9589 cm^3
• 极化性: 38.833374 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.29
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4