7-fluoro-2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}quinoline-4-carboxamide

• ChemBase编号: 574612
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)NC1CC2(OC1)CCCC2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC1COC2(C1)CCCC2)C
• InChI: InChI=1S/C19H21FN2O2/c1-12-8-16(15-5-4-13(20)9-17(15)21-12)18(23)22-14-10-19(24-11-14)6-2-3-7-19/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: GDMOCIPSMHCOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-1-oxaspiro[4.4]non-3-yl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.103144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6577482
• LogD (pH = 7.4): 2.6589704
• Log P: 2.6589859
• 摩尔折射率: 88.6752 cm^3
• 极化性: 35.16058 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: 2.88
• LOG S: -4.05
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 2