4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-tert-butyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 843935
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2cc(c3cn(nc3)C(C)(C)C)nc3c2cccc3)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnn(c1)C(C)(C)C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C23H26N4O/c1-23(2,3)27-14-16(12-24-27)21-11-19(18-6-4-5-7-20(18)25-21)22(28)26-13-15-8-9-17(26)10-15/h4-7,11-12,14-15,17H,8-10,13H2,1-3H3/t15-,17-/m0/s1
• InChIKey: ANDAKZSEQRWULU-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-tert-butyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-tert-butylpyrazol-4-yl)quinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(1-tert-butyl-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): 3.7452972
• LogD (pH = 7.4): 3.7453606
• Log P: 3.7453613
• 摩尔折射率: 120.8765 cm^3
• 极化性: 44.4752 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3