(2S)-N-ethyl-1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 444719
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: N1([C@H](C(=O)NCC)CCC1)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H20FN3O2/c1-2-19-17(23)15-4-3-7-21(15)10-12-9-16(22)13-8-11(18)5-6-14(13)20-12/h5-6,8-9,15H,2-4,7,10H2,1H3,(H,19,23)(H,20,22)/t15-/m0/s1
• InChIKey: WDZQPGVCVWXIMQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-ethyl-1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-ethyl-1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-ethyl-1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.942093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1009718
• LogD (pH = 7.4): 1.8341042
• Log P: 1.8621842
• 摩尔折射率: 85.0355 cm^3
• 极化性: 33.93231 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.73
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4