methyl 5-({2-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase编号: 686408
• 分子式: C15H21N3O6S
• 平均质量: 371.40874
• 单一同位素质量: 371.11510641
• SMILES: S1(=O)(=O)C[C@H]2N(CC(=O)NCc3oc(C(=O)OC)cc3)CCN[C@H]2C1
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H21N3O6S/c1-23-15(20)13-3-2-10(24-13)6-17-14(19)7-18-5-4-16-11-8-25(21,22)9-12(11)18/h2-3,11-12,16H,4-9H2,1H3,(H,17,19)/t11-,12+/m0/s1
• InChIKey: KCKAXLBXOMNHFQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({2-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetamido}methyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-({2-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazin-1-yl]acetamido}methyl)furan-2-carboxylate
• 别名: methyl 5-[({[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 12.669798
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6972296
• LogD (pH = 7.4): -2.1910882
• Log P: -1.9629533
• 摩尔折射率: 87.3955 cm^3
• 极化性: 35.34425 Å^3
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -2.05
• LOG S: -1.47
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 6