(4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 772750
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C17H24N2O4S/c1-12(2)17(21)19-7-6-18(9-13-4-3-5-14(20)8-13)15-10-24(22,23)11-16(15)19/h3-5,8,12,15-16,20H,6-7,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PATVKDNQPUDTPO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-isobutyryl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.416081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6695311
• LogD (pH = 7.4): 0.7038496
• Log P: 0.70850426
• 摩尔折射率: 91.0465 cm^3
• 极化性: 36.667316 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.8
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3