2,6-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}quinoline-4-carboxamide

• ChemBase编号: 349772
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)NC1CC2(OC1)CCCC2
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C20H24N2O2/c1-13-5-6-18-16(9-13)17(10-14(2)21-18)19(23)22-15-11-20(24-12-15)7-3-4-8-20/h5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: YUGMUIWGDWOILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-1-oxaspiro[4.4]non-3-yl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.277057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.024173
• LogD (pH = 7.4): 3.0296352
• Log P: 3.0297053
• 摩尔折射率: 93.5 cm^3
• 极化性: 37.281628 Å^3
• 极化表面积: 51.22 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: 3.16
• LOG S: -4.26
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 2