methyl (2S,4S)-1-[(4-methylphenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 349536
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2nc3c(cc2)cccc3)C1)Cc1ccc(cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)C)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-16-7-9-17(10-8-16)14-27-15-19(13-22(27)24(29)30-2)25-23(28)21-12-11-18-5-3-4-6-20(18)26-21/h3-12,19,22H,13-15H2,1-2H3,(H,25,28)/t19-,22-/m0/s1
• InChIKey: DRLLYJKRJIBFHI-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(4-methylphenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(4-methylphenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-methylbenzyl)-4-[(2-quinolinylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.092451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1662824
• LogD (pH = 7.4): 3.6212637
• Log P: 3.6316416
• 摩尔折射率: 114.4209 cm^3
• 极化性: 45.600185 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.22
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5