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

• ChemBase编号: 332086
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)C2CC2)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C28H31N3O3/c1-17-8-9-18(2)20(12-17)15-31-16-21(13-26(31)28(33)34-3)29-27(32)23-14-25(19-10-11-19)30-24-7-5-4-6-22(23)24/h4-9,12,14,19,21,26H,10-11,13,15-16H2,1-3H3,(H,29,32)/t21-,26+/m1/s1
• InChIKey: YSUGFGFDVMPQTG-RLWLMLJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1260395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7709944
• LogD (pH = 7.4): 4.6340723
• Log P: 4.670379
• 摩尔折射率: 131.8248 cm^3
• 极化性: 52.08158 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.49
• LOG S: -6.4
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6