methyl (2S,4S)-4-(furan-2-amido)-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 469867
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1C)NC(=O)c1ccco1
• InChI: InChI=1S/C19H22N2O4/c1-13-6-3-4-7-14(13)11-21-12-15(10-16(21)19(23)24-2)20-18(22)17-8-5-9-25-17/h3-9,15-16H,10-12H2,1-2H3,(H,20,22)/t15-,16-/m0/s1
• InChIKey: MCWMEDFZCRGSHP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(furan-2-amido)-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(furan-2-amido)-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-(2-furoylamino)-1-(2-methylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.121973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6229314
• LogD (pH = 7.4): 2.1356955
• Log P: 2.1483834
• 摩尔折射率: 93.2625 cm^3
• 极化性: 35.861492 Å^3
• 极化表面积: 71.78 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.4
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5