methyl 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 758411
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)OC)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: COC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H22N2O5/c1-27-21(26)18-13-22(11-16-7-4-8-28-16)12-17(19(18)24)20(25)23-9-14-5-2-3-6-15(14)10-23/h2-4,7-8,12-15H,5-6,9-11H2,1H3/t14-,15+
• InChIKey: PWBSAPFTJGPPJQ-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(furan-2-ylmethyl)-4-oxopyridine-3-carboxylate
• 别名: methyl 1-(2-furylmethyl)-5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxylate

理论计算性质

Provided by Chembridge

• Log P: 0.94
• LOG S: -2.79
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 103.4485 cm^3
• 极化性: 38.820084 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8348745
• LogD (pH = 7.4): 1.8348753
• Log P: 1.8348753