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

• ChemBase编号: 598462
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC)CCN2C(=O)Cc2cc(O)ccc2)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C17H22N2O5S/c1-2-16(21)18-6-7-19(15-11-25(23,24)10-14(15)18)17(22)9-12-4-3-5-13(20)8-12/h3-5,8,14-15,20H,2,6-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: BBIBCJSMPKSDIQ-CABCVRRESA-N

名称和登记号

名称

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

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): -0.497771
• LogD (pH = 7.4): -0.50165814
• Log P: -0.497721
• 摩尔折射率: 90.8525 cm^3
• 极化性: 36.407364 Å^3
• 极化表面积: 94.99 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: -0.11
• LOG S: -2.51
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3