methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 344280
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C29H32N2O5/c1-4-36-27-16-20(14-15-26(27)34-2)18-31-19-22(17-25(31)29(33)35-3)30-28(32)24-13-9-8-12-23(24)21-10-6-5-7-11-21/h5-16,22,25H,4,17-19H2,1-3H3,(H,30,32)/t22-,25+/m1/s1
• InChIKey: LBJAGQYHKVHDSB-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-(3-ethoxy-4-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.546241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0281754
• LogD (pH = 7.4): 4.259493
• Log P: 4.2634063
• 摩尔折射率: 138.6416 cm^3
• 极化性: 55.03596 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.53
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6