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

• ChemBase编号: 359479
• 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)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C28H30N2O4/c1-3-34-26-16-10-7-13-21(26)18-30-19-22(17-25(30)28(32)33-2)29-27(31)24-15-9-8-14-23(24)20-11-5-4-6-12-20/h4-16,22,25H,3,17-19H2,1-2H3,(H,29,31)/t22-,25+/m1/s1
• InChIKey: TVLFPGPDKUUKLX-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-(2-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): 4.1325955
• LogD (pH = 7.4): 4.4159503
• Log P: 4.4210773
• 摩尔折射率: 132.1784 cm^3
• 极化性: 52.530857 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: -6.18
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6