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

• ChemBase编号: 844268
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)O)CCOc1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N2O5S/c1-13-3-4-15(9-14(13)2)25-8-7-19-5-6-20(10-18(21)22)17-12-26(23,24)11-16(17)19/h3-4,9,16-17H,5-8,10-12H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: WWJMQCHYULVBEP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.97626525
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5926285
• LogD (pH = 7.4): -2.2242887
• Log P: -1.5730115
• 摩尔折射率: 97.6996 cm^3
• 极化性: 39.27855 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.49
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6