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

• ChemBase编号: 363267
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1)OC)O)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C27H28N2O5/c1-33-25-14-18(12-13-24(25)30)16-29-17-20(15-23(29)27(32)34-2)28-26(31)22-11-7-6-10-21(22)19-8-4-3-5-9-19/h3-14,20,23,30H,15-17H2,1-2H3,(H,28,31)/t20-,23-/m0/s1
• InChIKey: HRVFBYCZXHZURT-REWPJTCUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.928869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.519958
• LogD (pH = 7.4): 3.7553961
• Log P: 3.760704
• 摩尔折射率: 129.4107 cm^3
• 极化性: 51.27662 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.86
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6