N-ethyl-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 687563
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: C1(C(=O)NCC)CN(Cc2nc3c(cc(cc3)F)cc2)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H20FN3O/c1-2-19-17(22)13-7-8-21(10-13)11-15-5-3-12-9-14(18)4-6-16(12)20-15/h3-6,9,13H,2,7-8,10-11H2,1H3,(H,19,22)
• InChIKey: SOFWPOYOXGZTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[(6-fluoroquinolin-2-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.579562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6715313
• LogD (pH = 7.4): 1.098257
• Log P: 1.8544619
• 摩尔折射率: 83.3106 cm^3
• 极化性: 33.32442 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4