4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-2-(1-propyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 716144
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)CCC)c2)ccc(c3)F)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2)F
• InChI: InChI=1S/C22H23FN4O/c1-2-7-26-13-15(11-24-26)21-10-19(18-9-16(23)4-6-20(18)25-21)22(28)27-12-14-3-5-17(27)8-14/h4,6,9-11,13-14,17H,2-3,5,7-8,12H2,1H3/t14-,17-/m0/s1
• InChIKey: LUQCCCHQXZQUQR-YOEHRIQHSA-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-(1-propyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-2-(1-propylpyrazol-4-yl)quinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-6-fluoro-2-(1-propyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7133954
• LogD (pH = 7.4): 3.7134335
• Log P: 3.713434
• 摩尔折射率: 116.5599 cm^3
• 极化性: 42.230545 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.46
• LOG S: -4.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4