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

• ChemBase编号: 535945
• 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)c1c(c(O)ccc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1C)O)N(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-11-12(5-4-6-15(11)21)16(22)19-7-8-20(17(23)18(2)3)14-10-26(24,25)9-13(14)19/h4-6,13-14,21H,7-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: DQSBMAGLKYIFDT-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.27601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5512668
• LogD (pH = 7.4): -0.55689937
• Log P: -0.55119425
• 摩尔折射率: 95.6855 cm^3
• 极化性: 37.288727 Å^3
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.42
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 1