(4aR,7aS)-4-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 617382
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-18(2)17(23)20-7-6-19(14-10-26(24,25)11-15(14)20)16(22)9-12-4-3-5-13(21)8-12/h3-5,8,14-15,21H,6-7,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZQXSMTXTQBPRHX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.43806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0845002
• LogD (pH = 7.4): -1.0883874
• Log P: -1.0844502
• 摩尔折射率: 94.6957 cm^3
• 极化性: 37.564957 Å^3
• 极化表面积: 98.23 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.56
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 2