4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-2-methylquinoline

• ChemBase编号: 482889
• 分子式: C17H17FN2O
• 平均质量: 284.3280832
• 单一同位素质量: 284.13249139
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)F)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H17FN2O/c1-10-6-15(14-8-12(18)3-5-16(14)19-10)17(21)20-9-11-2-4-13(20)7-11/h3,5-6,8,11,13H,2,4,7,9H2,1H3/t11-,13-/m0/s1
• InChIKey: BVVRIGOLKARQDT-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-2-methylquinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-2-methylquinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-6-fluoro-2-methylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5040312
• LogD (pH = 7.4): 2.5045319
• Log P: 2.504538
• 摩尔折射率: 78.2112 cm^3
• 极化性: 30.780632 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.42
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1