2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 728932
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2[nH]c3c(c(=O)c2)cccc3F)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C20H24FN3O3/c21-16-4-1-3-15-17(26)11-14(22-18(15)16)12-23-8-6-20(13-23)5-2-7-24(9-10-25)19(20)27/h1,3-4,11,25H,2,5-10,12-13H2,(H,22,26)
• InChIKey: CHEQEHWFRDKKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 8-fluoro-2-{[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.312729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3871751
• LogD (pH = 7.4): 0.36330518
• Log P: 0.8939016
• 摩尔折射率: 103.2299 cm^3
• 极化性: 37.931694 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.33
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4