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

• ChemBase编号: 408389
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(c(cc3)C)C)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N3O5S/c1-11-3-4-13(7-12(11)2)18-17(23)20-6-5-19(8-16(21)22)14-9-26(24,25)10-15(14)20/h3-4,7,14-15H,5-6,8-10H2,1-2H3,(H,18,23)(H,21,22)/t14-,15+/m1/s1
• InChIKey: LFZULDDWMFPXFR-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8593837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7819027
• LogD (pH = 7.4): -2.903444
• Log P: -1.5107715
• 摩尔折射率: 96.5504 cm^3
• 极化性: 37.621464 Å^3
• 极化表面积: 107.02 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: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -5.14
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3