8-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 353733
• 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)CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)CC2)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC2(CC1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C19H20FN3O3/c1-12-9-15(14-4-3-13(20)10-16(14)21-12)17(24)23-7-5-19(6-8-23)11-22(2)18(25)26-19/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: CZXRIZINNXUJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-3-methyl-1-oxa-3,8-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): 1.3270502
• LogD (pH = 7.4): 1.3281859
• Log P: 1.3282003
• 摩尔折射率: 92.9255 cm^3
• 极化性: 36.40486 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: 1.41
• LOG S: -3.01
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1