methyl (2S,4R)-4-[5-(4-methoxyphenyl)furan-2-amido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 389187
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2oc(cc2)c2ccc(cc2)OC)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(o1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H22N2O5/c1-21-11-13(10-15(21)19(23)25-3)20-18(22)17-9-8-16(26-17)12-4-6-14(24-2)7-5-12/h4-9,13,15H,10-11H2,1-3H3,(H,20,22)/t13-,15+/m1/s1
• InChIKey: CHTJGBYJXDGPPX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[5-(4-methoxyphenyl)furan-2-amido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[5-(4-methoxyphenyl)furan-2-amido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[5-(4-methoxyphenyl)-2-furoyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.669942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0125525
• LogD (pH = 7.4): 1.3144472
• Log P: 1.320044
• 摩尔折射率: 95.0856 cm^3
• 极化性: 37.96253 Å^3
• 极化表面积: 81.01 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.93
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6