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

• ChemBase编号: 682589
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)c2ccccc2)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C31H31N3O3/c1-20-13-14-21(2)23(15-20)18-34-19-24(16-29(34)31(36)37-3)32-30(35)26-17-28(22-9-5-4-6-10-22)33-27-12-8-7-11-25(26)27/h4-15,17,24,29H,16,18-19H2,1-3H3,(H,32,35)/t24-,29+/m1/s1
• InChIKey: CULGQLMJFSTDFJ-GIGWZHCTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,5-dimethylbenzyl)-4-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-L-prolinate

理论计算性质

Provided by Chembridge

• Log P: 6.65
• LOG S: -6.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 144.5983 cm^3
• 极化性: 58.37807 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 15.340476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.90785
• LogD (pH = 7.4): 5.757246
• Log P: 5.7922883