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

• ChemBase编号: 728744
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)C)c2)ccc(c3)CC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H24N4O/c1-3-14-5-7-20-18(9-14)19(10-21(24-20)16-11-23-25(2)13-16)22(27)26-12-15-4-6-17(26)8-15/h5,7,9-11,13,15,17H,3-4,6,8,12H2,1-2H3/t15-,17-/m0/s1
• InChIKey: XDKQJPDDLXMCMZ-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]-6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6-ethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-6-ethyl-2-(1-methyl-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): 3.6493118
• LogD (pH = 7.4): 3.649391
• Log P: 3.649392
• 摩尔折射率: 116.7131 cm^3
• 极化性: 42.546425 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: 3.26
• LOG S: -4.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3