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

• ChemBase编号: 829296
• 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]2[C@@H](N(Cc3oc(C(=O)NC)cc3)CCN2CC(=O)O)C1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C15H21N3O6S/c1-16-15(21)13-3-2-10(24-13)6-17-4-5-18(7-14(19)20)12-9-25(22,23)8-11(12)17/h2-3,11-12H,4-9H2,1H3,(H,16,21)(H,19,20)/t11-,12+/m0/s1
• InChIKey: FAPGTCBZZNRLTI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-{[5-(methylcarbamoyl)furan-2-yl]methyl}-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-4-{[5-(methylcarbamoyl)furan-2-yl]methyl}-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-4-({5-[(methylamino)carbonyl]-2-furyl}methyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3587565
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2480216
• LogD (pH = 7.4): -5.125543
• Log P: -4.1895056
• 摩尔折射率: 87.9211 cm^3
• 极化性: 34.92885 Å^3
• 极化表面积: 120.16 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: 8
• 质子供体: 2
• Log P: -1.56
• LOG S: -3.96
• 极化表面积: 120.16 Å^2
• 可自由旋转的化学键: 5