(4aR,7aS)-1-benzyl-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 468715
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3oc(cc3)CO)CCN2Cc2ccccc2)C1
• Canonical SMILES: OCc1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N2O4S/c22-12-17-7-6-16(25-17)11-21-9-8-20(10-15-4-2-1-3-5-15)18-13-26(23,24)14-19(18)21/h1-7,18-19,22H,8-14H2/t18-,19+/m1/s1
• InChIKey: DXENEMGVXYVKPR-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09623321
• LogD (pH = 7.4): 0.4641745
• Log P: 0.47902423
• 摩尔折射率: 99.2899 cm^3
• 极化性: 39.75305 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -0.87
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5