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

• ChemBase编号: 489494
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1c(O)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1O)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O4/c1-16-7-9-17(10-8-16)11-12-22(27)24-19-13-20(23(28)29-2)25(15-19)14-18-5-3-4-6-21(18)26/h3-10,19-20,26H,11-15H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
• InChIKey: LSPQWSVDTBVKNT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2-hydroxyphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-hydroxyphenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2-hydroxybenzyl)-4-{[3-(4-methylphenyl)propanoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 8.738053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1662927
• LogD (pH = 7.4): 3.134816
• Log P: 3.2093055
• 摩尔折射率: 111.5049 cm^3
• 极化性: 43.47423 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.27
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7