4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-3,6-dimethylquinoline

• ChemBase编号: 504388
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N1[C@@H]2C[C@@H](C1)CC2)c1c(c(c2cn(nc2)CC)nc2c1cc(cc2)C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C23H26N4O/c1-4-26-13-17(11-24-26)22-15(3)21(19-9-14(2)5-8-20(19)25-22)23(28)27-12-16-6-7-18(27)10-16/h5,8-9,11,13,16,18H,4,6-7,10,12H2,1-3H3/t16-,18-/m0/s1
• InChIKey: MOVMTXHNCCGCFF-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-ethyl-1H-pyrazol-4-yl)-3,6-dimethylquinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-ethylpyrazol-4-yl)-3,6-dimethylquinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-3,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.074901
• LogD (pH = 7.4): 4.075051
• Log P: 4.0750527
• 摩尔折射率: 121.9019 cm^3
• 极化性: 44.31164 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: 3.46
• LOG S: -4.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3