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

• ChemBase编号: 360230
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C19H24N2O5S/c22-15-6-1-13(2-7-15)3-8-18(23)20-9-10-21(19(24)14-4-5-14)17-12-27(25,26)11-16(17)20/h1-2,6-7,14,16-17,22H,3-5,8-12H2/t16-,17+/m0/s1
• InChIKey: KEQXNHQRCPOAJQ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.026064849
• LogD (pH = 7.4): 0.02273294
• Log P: 0.02610805
• 摩尔折射率: 98.2258 cm^3
• 极化性: 39.354553 Å^3
• 极化表面积: 94.99 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.99
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4