(4aR,7aS)-1-cyclobutanecarbonyl-4-[5-(hydroxymethyl)furan-2-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 606001
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C3CCC3)CCN2C(=O)c2oc(cc2)CO)C1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C17H22N2O6S/c20-8-12-4-5-15(25-12)17(22)19-7-6-18(16(21)11-2-1-3-11)13-9-26(23,24)10-14(13)19/h4-5,11,13-14,20H,1-3,6-10H2/t13-,14+/m1/s1
• InChIKey: YZDFHMGSMAFIAN-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4375947
• LogD (pH = 7.4): -1.4375943
• Log P: -1.437594
• 摩尔折射率: 91.2778 cm^3
• 极化性: 36.14125 Å^3
• 极化表面积: 108.13 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: -1.19
• LOG S: -2.28
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 3