4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-tert-butyl-1H-pyrazol-4-yl)-7-methylquinoline

• ChemBase编号: 625100
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)C(C)(C)C)c2)cc(cc3)C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1C[C@@H]2C[C@@H]1CC2)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C24H28N4O/c1-15-5-8-19-20(23(29)27-13-16-6-7-18(27)10-16)11-21(26-22(19)9-15)17-12-25-28(14-17)24(2,3)4/h5,8-9,11-12,14,16,18H,6-7,10,13H2,1-4H3/t16-,18-/m0/s1
• InChIKey: RSGQEEPNJUCOTH-WMZOPIPTSA-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)-7-methylquinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-tert-butylpyrazol-4-yl)-7-methylquinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(1-tert-butyl-1H-pyrazol-4-yl)-7-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2586703
• LogD (pH = 7.4): 4.2587814
• Log P: 4.258783
• 摩尔折射率: 125.9177 cm^3
• 极化性: 46.239594 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: 3.97
• LOG S: -5.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3