2-[(4aR,7aS)-4-[(3-hydroxyphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 373363
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(O)ccc3)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)17(22)10-20-7-6-19(9-13-4-3-5-14(21)8-13)15-11-25(23,24)12-16(15)20/h3-5,8,15-16,21H,6-7,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZBYMXFUXYSZQKN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(3-hydroxyphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(3-hydroxyphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(3-hydroxybenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 9.416116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8494244
• LogD (pH = 7.4): -0.65097034
• Log P: -0.6435194
• 摩尔折射率: 95.2741 cm^3
• 极化性: 38.196667 Å^3
• 极化表面积: 81.16 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: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.05
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4