4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7,8-dimethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 858754
• 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)c2)c(c(cc3)C)C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C(C)C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C24H28N4O/c1-14(2)28-13-18(11-25-28)22-10-21(20-8-5-15(3)16(4)23(20)26-22)24(29)27-12-17-6-7-19(27)9-17/h5,8,10-11,13-14,17,19H,6-7,9,12H2,1-4H3/t17-,19-/m0/s1
• InChIKey: ZQFUTOPZWSETKX-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7,8-dimethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-isopropylpyrazol-4-yl)-7,8-dimethylquinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(1-isopropyl-1H-pyrazol-4-yl)-7,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.491515
• LogD (pH = 7.4): 4.4916263
• Log P: 4.4916277
• 摩尔折射率: 126.3207 cm^3
• 极化性: 46.15887 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: 4.02
• LOG S: -5.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3