methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylquinoline-4-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 579109
• 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)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C27H31N3O4/c1-16-11-25(33-4)17(2)10-19(16)14-30-15-20(13-24(30)27(32)34-5)29-26(31)22-12-18(3)28-23-9-7-6-8-21(22)23/h6-12,20,24H,13-15H2,1-5H3,(H,29,31)/t20-,24+/m1/s1
• InChIKey: IWJLVTSHTMYJBT-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylquinoline-4-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylquinoline-4-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(4-methoxy-2,5-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): 3.100563
• LogD (pH = 7.4): 3.7154095
• Log P: 3.7329116
• 摩尔折射率: 130.8888 cm^3
• 极化性: 51.636124 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: 3.76
• LOG S: -5.67
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5