7-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 467997
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H18FN3O4/c1-21-9-18(26-17(21)25)5-2-6-22(10-18)16(24)13-8-20-14-4-3-11(19)7-12(14)15(13)23/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,23)
• InChIKey: DLVHJHCIOBKWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(6-fluoro-4-hydroxy-3-quinolinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.857385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0004675
• LogD (pH = 7.4): 1.9860948
• Log P: 2.0006678
• 摩尔折射率: 90.0941 cm^3
• 极化性: 35.291077 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.74
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 1