4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6,8-dimethyl-2-(1H-pyrazol-4-yl)quinoline

• ChemBase编号: 427390
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2c3c(nc(c4c[nH]nc4)c2)c(cc(c3)C)C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cn[nH]c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H22N4O/c1-12-5-13(2)20-17(6-12)18(8-19(24-20)15-9-22-23-10-15)21(26)25-11-14-3-4-16(25)7-14/h5-6,8-10,14,16H,3-4,7,11H2,1-2H3,(H,22,23)/t14-,16-/m0/s1
• InChIKey: YOGAFUWGHZWKAZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6,8-dimethyl-2-(1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6,8-dimethyl-2-(1H-pyrazol-4-yl)quinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-6,8-dimethyl-2-(1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• Acid pKa: 12.492482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.594472
• LogD (pH = 7.4): 3.5945637
• Log P: 3.5945685
• 摩尔折射率: 101.9373 cm^3
• 极化性: 40.703587 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2