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

• ChemBase编号: 362551
• 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)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-3-35-26-15-19(13-14-25(26)31)17-30-18-21(16-24(30)28(33)34-2)29-27(32)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-15,21,24,31H,3,16-18H2,1-2H3,(H,29,32)/t21-,24+/m1/s1
• InChIKey: YQDLSTRNTHWBNC-QPPBQGQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.915819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8776608
• LogD (pH = 7.4): 4.1121845
• Log P: 4.117512
• 摩尔折射率: 134.1593 cm^3
• 极化性: 53.119728 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 4.01
• LOG S: -5.5
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6