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

• ChemBase编号: 322008
• 分子式: C16H21FN2O5S
• 平均质量: 372.4117432
• 单一同位素质量: 372.115521
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)F)OC)CCN2CC(=O)O)C1
• Canonical SMILES: COc1cc(ccc1F)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C16H21FN2O5S/c1-24-15-6-11(2-3-12(15)17)7-18-4-5-19(8-16(20)21)14-10-25(22,23)9-13(14)18/h2-3,6,13-14H,4-5,7-10H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: NWAOQDAKHGIWER-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.0160332
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.58107
• LogD (pH = 7.4): -3.2109134
• Log P: -2.5533843
• 摩尔折射率: 88.3572 cm^3
• 极化性: 35.508675 Å^3
• 极化表面积: 87.15 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: 0.46
• LOG S: -4.38
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5