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

• ChemBase编号: 380423
• 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(Cc3c(ccc(c3)F)OC)CCN2CC(=O)O)C1
• Canonical SMILES: COc1ccc(cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O)F
• InChI: InChI=1S/C16H21FN2O5S/c1-24-15-3-2-12(17)6-11(15)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: MKCNKJFLHLHNIN-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7815263
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6098409
• LogD (pH = 7.4): -3.2731524
• Log P: -2.5711017
• 摩尔折射率: 88.3572 cm^3
• 极化性: 35.50836 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: 0.58
• LOG S: -4.48
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5