(2S,4S)-1-methyl-4-(2,3,6-trimethylquinoline-4-amido)pyrrolidine-2-carboxylic acid

• ChemBase编号: 427542
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N[C@H]1C[C@H](N(C1)C)C(=O)O
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)NC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H23N3O3/c1-10-5-6-15-14(7-10)17(11(2)12(3)20-15)18(23)21-13-8-16(19(24)25)22(4)9-13/h5-7,13,16H,8-9H2,1-4H3,(H,21,23)(H,24,25)/t13-,16-/m0/s1
• InChIKey: YUSZJPOXCCONEP-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-methyl-4-(2,3,6-trimethylquinoline-4-amido)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-methyl-4-(2,3,6-trimethylquinoline-4-amido)pyrrolidine-2-carboxylic acid
• 别名: (4S)-1-methyl-4-{[(2,3,6-trimethyl-4-quinolinyl)carbonyl]amino}-L-proline

理论计算性质

JChem

• Acid pKa: 1.2381246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7181528
• LogD (pH = 7.4): -0.72430605
• Log P: -0.7114432
• 摩尔折射率: 95.0439 cm^3
• 极化性: 37.424408 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -5.19
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3