(4aR,7aS)-4-{[2-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 613030
• 分子式: C18H27N3O5S
• 平均质量: 397.48908
• 单一同位素质量: 397.16714198
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N3O5S/c1-19(2)18(23)21-8-7-20(15-12-27(24,25)13-16(15)21)11-14-5-3-4-6-17(14)26-10-9-22/h3-6,15-16,22H,7-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: BDDMUSWOCUHIHR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-{[2-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-{[2-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[2-(2-hydroxyethoxy)benzyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0084797
• LogD (pH = 7.4): -0.96598876
• Log P: -0.96541923
• 摩尔折射率: 101.0898 cm^3
• 极化性: 40.3752 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.4
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5