8-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 597164
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1c3c(NC(=O)C1)ccc(c3)F)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C18H20FN3O4/c1-21-10-18(26-17(21)25)4-6-22(7-5-18)16(24)13-9-15(23)20-14-3-2-11(19)8-12(13)14/h2-3,8,13H,4-7,9-10H2,1H3,(H,20,23)
• InChIKey: HLAUXCCNVMVDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 6-fluoro-4-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14771016
• LogD (pH = 7.4): 0.14771007
• Log P: 0.14771019
• 摩尔折射率: 91.5243 cm^3
• 极化性: 34.354794 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.06
• LOG S: -2.74
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1