2-[(4aR,7aS)-4-(2,5-dimethylfuran-3-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 658500
• 分子式: C15H20N2O6S
• 平均质量: 356.3941
• 单一同位素质量: 356.10420737
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC(=O)O)CC2)CS(=O)(=O)C3)c(oc(c1)C)C
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C15H20N2O6S/c1-9-5-11(10(2)23-9)15(20)17-4-3-16(6-14(18)19)12-7-24(21,22)8-13(12)17/h5,12-13H,3-4,6-8H2,1-2H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: AELXZPJVKMUWGG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-(2,5-dimethylfuran-3-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-4-(2,5-dimethylfuran-3-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-4-(2,5-dimethyl-3-furoyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1035724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0270534
• LogD (pH = 7.4): -4.368529
• Log P: -2.6226263
• 摩尔折射率: 84.8195 cm^3
• 极化性: 33.26068 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: 7
• 质子供体: 1
• Log P: 0.62
• LOG S: -4.4
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 3