7-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 523102
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: C1(=O)N(CC2(O1)CN(Cc1[nH]c3c(c(=O)c1)cccc3F)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C18H20FN3O3/c1-21-10-18(25-17(21)24)6-3-7-22(11-18)9-12-8-15(23)13-4-2-5-14(19)16(13)20-12/h2,4-5,8H,3,6-7,9-11H2,1H3,(H,20,23)
• InChIKey: HWTIALSJTYXSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 8-fluoro-2-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 9.181587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59708995
• LogD (pH = 7.4): 1.9006643
• Log P: 2.0391796
• 摩尔折射率: 93.3704 cm^3
• 极化性: 34.338974 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.66
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2