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

• ChemBase编号: 317727
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c12nc(cc(c1cccc2F)O)CN1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H18FN3O3/c18-13-4-1-3-12-14(22)7-11(20-15(12)13)8-21-6-2-5-17(10-21)9-19-16(23)24-17/h1,3-4,7H,2,5-6,8-10H2,(H,19,23)(H,20,22)
• InChIKey: WLYZOZFNHUJYFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9025685
• LogD (pH = 7.4): 1.807197
• Log P: 1.851868
• 摩尔折射率: 84.3461 cm^3
• 极化性: 33.92734 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.56
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2