methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 707897
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)C2CC2)C1)Cc1ccc(SC)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)SC)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C27H29N3O3S/c1-33-27(32)25-13-19(16-30(25)15-17-7-11-20(34-2)12-8-17)28-26(31)22-14-24(18-9-10-18)29-23-6-4-3-5-21(22)23/h3-8,11-12,14,18-19,25H,9-10,13,15-16H2,1-2H3,(H,28,31)/t19-,25+/m1/s1
• InChIKey: IKLJAHCVKHRREV-CLOONOSVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2-cyclopropyl-4-quinolinyl)carbonyl]amino}-1-[4-(methylthio)benzyl]-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): 3.97531
• LogD (pH = 7.4): 4.266448
• Log P: 4.2717533
• 摩尔折射率: 134.5013 cm^3
• 极化性: 53.431805 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.1
• LOG S: -6.45
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6