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

• ChemBase编号: 559896
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)O)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C26H26N2O4/c1-32-26(31)24-15-20(17-28(24)16-18-11-13-21(29)14-12-18)27-25(30)23-10-6-5-9-22(23)19-7-3-2-4-8-19/h2-14,20,24,29H,15-17H2,1H3,(H,27,30)/t20-,24+/m1/s1
• InChIKey: DZXJBWBIQUHBAB-YKSBVNFPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.511853
• LogD (pH = 7.4): 3.9064727
• Log P: 3.9183755
• 摩尔折射率: 122.9475 cm^3
• 极化性: 48.76822 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6