(4aR,7aS)-1-(2-hydroxyethyl)-4-(2-methyl-1-benzofuran-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 703155
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4cc(oc4cc3)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H22N2O5S/c1-12-8-14-9-13(2-3-17(14)25-12)18(22)20-5-4-19(6-7-21)15-10-26(23,24)11-16(15)20/h2-3,8-9,15-16,21H,4-7,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: WNSNWYIXTCLUHM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(2-methyl-1-benzofuran-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(2-methyl-1-benzofuran-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(2-methyl-1-benzofuran-5-yl)carbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49010083
• LogD (pH = 7.4): -0.43393373
• Log P: -0.43316853
• 摩尔折射率: 96.2052 cm^3
• 极化性: 38.929157 Å^3
• 极化表面积: 91.06 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.57
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3