4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-7-fluoro-2-methylquinoline

• ChemBase编号: 762813
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: C(=O)(N1[C@H]2CC[C@@H]1CNC2)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1[C@@H]2CNC[C@H]1CC2)C
• InChI: InChI=1S/C17H18FN3O/c1-10-6-15(14-5-2-11(18)7-16(14)20-10)17(22)21-12-3-4-13(21)9-19-8-12/h2,5-7,12-13,19H,3-4,8-9H2,1H3/t12-,13+
• InChIKey: CXSOURLPFXDDMC-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-7-fluoro-2-methylquinoline
• IUPAC传统名: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-7-fluoro-2-methylquinoline
• 别名: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-7-fluoro-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7168781
• LogD (pH = 7.4): 1.0156027
• Log P: 1.6923683
• 摩尔折射率: 81.2958 cm^3
• 极化性: 32.30817 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.25
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1