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

• ChemBase编号: 676654
• 分子式: C15H20N2O5S2
• 平均质量: 372.4597
• 单一同位素质量: 372.08136375
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(sc3)C(=O)C)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H20N2O5S2/c1-10(18)14-4-11(7-23-14)5-16-2-3-17(6-15(19)20)13-9-24(21,22)8-12(13)16/h4,7,12-13H,2-3,5-6,8-9H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: AHBUSKLEDXCCCX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(5-acetylthiophen-3-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-acetylthiophen-3-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-4-[(5-acetyl-3-thienyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: -1.7659146
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4204605
• LogD (pH = 7.4): -3.6719387
• Log P: -2.2459018
• 摩尔折射率: 88.9703 cm^3
• 极化性: 35.72885 Å^3
• 极化表面积: 94.99 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: 7
• 质子供体: 1
• Log P: -0.43
• LOG S: -3.62
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5