2-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoroquinolin-2-yl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 416438
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)CCO)c2)cc(cc3)F)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: OCCn1ncc(c1)c1nc2cc(F)ccc2c(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H21FN4O2/c22-15-2-4-17-18(21(28)26-11-13-1-3-16(26)7-13)9-19(24-20(17)8-15)14-10-23-25(12-14)5-6-27/h2,4,8-10,12-13,16,27H,1,3,5-7,11H2/t13-,16-/m0/s1
• InChIKey: JXUALOVKCVHGPO-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoroquinolin-2-yl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoroquinolin-2-yl}pyrazol-1-yl)ethanol
• 别名: 2-(4-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-7-fluoroquinolin-2-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.395894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.143959
• LogD (pH = 7.4): 2.1440012
• Log P: 2.1440017
• 摩尔折射率: 113.5796 cm^3
• 极化性: 41.004284 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.71
• LOG S: -3.43
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4