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

• ChemBase编号: 559708
• 分子式: C29H27N3O4
• 平均质量: 481.54238
• 单一同位素质量: 481.20015636
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)c2ccccc2)C1)Cc1cc(O)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)O)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C29H27N3O4/c1-36-29(35)27-15-21(18-32(27)17-19-8-7-11-22(33)14-19)30-28(34)24-16-26(20-9-3-2-4-10-20)31-25-13-6-5-12-23(24)25/h2-14,16,21,27,33H,15,17-18H2,1H3,(H,30,34)/t21-,27+/m1/s1
• InChIKey: XLKMOHIJWZUNPM-ZBLYBZFDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(3-hydroxybenzyl)-4-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.416097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.213965
• LogD (pH = 7.4): 4.453538
• Log P: 4.46188
• 摩尔折射率: 136.4968 cm^3
• 极化性: 55.413113 Å^3
• 极化表面积: 91.76 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: 6
• 质子供体: 2
• Log P: 5.03
• LOG S: -5.98
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6