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

• ChemBase编号: 736975
• 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)Cc1c(O)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1O)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C26H26N2O4/c1-32-26(31)23-15-20(17-28(23)16-19-11-5-8-14-24(19)29)27-25(30)22-13-7-6-12-21(22)18-9-3-2-4-10-18/h2-14,20,23,29H,15-17H2,1H3,(H,27,30)/t20-,23+/m1/s1
• InChIKey: BHNVPECGHKKPHU-OFNKIYASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.737817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.890301
• LogD (pH = 7.4): 3.8458114
• Log P: 3.9183755
• 摩尔折射率: 122.9475 cm^3
• 极化性: 48.768467 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: -5.18
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6