methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylquinoline-4-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 446538
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c3c(nc(c2)C)cccc3)C1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1C)C)OC)NC(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C27H31N3O4/c1-16-12-22(21-8-6-7-9-23(21)28-16)26(31)29-20-13-24(27(32)34-5)30(15-20)14-19-10-11-25(33-4)18(3)17(19)2/h6-12,20,24H,13-15H2,1-5H3,(H,29,31)/t20-,24+/m1/s1
• InChIKey: ROKKUTVYOJNZEF-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylquinoline-4-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylquinoline-4-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(4-methoxy-2,3-dimethylbenzyl)-4-{[(2-methyl-4-quinolinyl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.166494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0979035
• LogD (pH = 7.4): 3.715272
• Log P: 3.7329116
• 摩尔折射率: 130.8888 cm^3
• 极化性: 51.636364 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 3.71
• LOG S: -5.49
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5