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

• ChemBase编号: 624793
• 分子式: C16H20N2O6S
• 平均质量: 368.4048
• 单一同位素质量: 368.10420737
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(O)ccc3)C)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C16H20N2O6S/c1-10-11(3-2-4-14(10)19)16(22)18-6-5-17(7-15(20)21)12-8-25(23,24)9-13(12)18/h2-4,12-13,19H,5-9H2,1H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: QRFZKUVDHOTCQF-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.72490937
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7325048
• LogD (pH = 7.4): -3.818585
• Log P: -2.4117362
• 摩尔折射率: 89.0288 cm^3
• 极化性: 35.17479 Å^3
• 极化表面积: 115.22 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: 2
• Log P: 0.01
• LOG S: -4.69
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 3