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

• ChemBase编号: 617466
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c(N4CCCC4)cccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H23N3O3S/c21-17(13-5-1-2-6-15(13)19-8-3-4-9-19)20-10-7-18-14-11-24(22,23)12-16(14)20/h1-2,5-6,14,16,18H,3-4,7-12H2/t14-,16+/m0/s1
• InChIKey: YHMPPTPFAKFMAC-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69601476
• LogD (pH = 7.4): 0.0060663805
• Log P: 0.029042155
• 摩尔折射率: 92.597 cm^3
• 极化性: 36.25957 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.25
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2