(4aS,7aR)-1-[(4-hydroxy-3-methylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 751446
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)O)C)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C20H26N2O4S/c1-14-9-16(4-6-20(14)23)10-21-7-8-22(11-17-5-3-15(2)26-17)19-13-27(24,25)12-18(19)21/h3-6,9,18-19,23H,7-8,10-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: QBNDRCUTCYMLNQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-hydroxy-3-methylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-hydroxy-3-methylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-methyl-4-{[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.84968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.138836
• LogD (pH = 7.4): 1.718391
• Log P: 1.7357903
• 摩尔折射率: 104.7683 cm^3
• 极化性: 41.430122 Å^3
• 极化表面积: 73.99 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.56
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4