methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 459280
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C28H30N2O4/c1-3-34-23-15-13-20(14-16-23)18-30-19-22(17-26(30)28(32)33-2)29-27(31)25-12-8-7-11-24(25)21-9-5-4-6-10-21/h4-16,22,26H,3,17-19H2,1-2H3,(H,29,31)/t22-,26+/m1/s1
• InChIKey: SJGOPHSMBCKBNK-GJZUVCINSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-(4-ethoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.546241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.02327
• LogD (pH = 7.4): 4.412953
• Log P: 4.4210773
• 摩尔折射率: 132.1784 cm^3
• 极化性: 52.53061 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.03
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6