N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-2-methylquinoline-4-carboxamide

• ChemBase编号: 620086
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)NC1CN2CCC1CC2
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(Cl)cc2)NC1CN2CCC1CC2
• InChI: InChI=1S/C18H20ClN3O/c1-11-8-15(14-9-13(19)2-3-16(14)20-11)18(23)21-17-10-22-6-4-12(17)5-7-22/h2-3,8-9,12,17H,4-7,10H2,1H3,(H,21,23)
• InChIKey: HMNLMNSFIYRVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-2-methylquinoline-4-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12413855
• LogD (pH = 7.4): 1.6370656
• Log P: 2.3162806
• 摩尔折射率: 91.321 cm^3
• 极化性: 36.36276 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.11
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2