(2S)-1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 613514
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(nc(cc1O)CN1[C@H](C(=O)N)CCC1)c(cc(c2)C)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C17H21N3O2/c1-10-6-11(2)16-13(7-10)15(21)8-12(19-16)9-20-5-3-4-14(20)17(18)22/h6-8,14H,3-5,9H2,1-2H3,(H2,18,22)(H,19,21)/t14-/m0/s1
• InChIKey: DBHUUTINPMZTKS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.536513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4873458
• LogD (pH = 7.4): 2.1450632
• Log P: 2.165841
• 摩尔折射率: 85.2562 cm^3
• 极化性: 34.131138 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.71
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3