7-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 840435
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)CCC2)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C19H20FN3O3/c1-12-8-15(14-5-4-13(20)9-16(14)21-12)17(24)23-7-3-6-19(11-23)10-22(2)18(25)26-19/h4-5,8-9H,3,6-7,10-11H2,1-2H3
• InChIKey: NELMKMHJALDNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7844663
• LogD (pH = 7.4): 1.785589
• Log P: 1.7856033
• 摩尔折射率: 92.7047 cm^3
• 极化性: 36.404854 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.87
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1