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

• ChemBase编号: 536502
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1OC)OC)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-33-25-15-9-12-20(26(25)34-2)17-30-18-21(16-24(30)28(32)35-3)29-27(31)23-14-8-7-13-22(23)19-10-5-4-6-11-19/h4-15,21,24H,16-18H2,1-3H3,(H,29,31)/t21-,24+/m1/s1
• InChIKey: DTZVBCDXAURJQH-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-(2,3-dimethoxybenzyl)-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): 3.7205157
• LogD (pH = 7.4): 3.903683
• Log P: 3.906598
• 摩尔折射率: 133.893 cm^3
• 极化性: 53.19276 Å^3
• 极化表面积: 77.1 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: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.09
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6