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

• ChemBase编号: 738409
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H18FN3O3/c18-13-3-1-2-12-14(22)8-11(20-15(12)13)9-21-6-4-17(5-7-21)10-19-16(23)24-17/h1-3,8H,4-7,9-10H2,(H,19,23)(H,20,22)
• InChIKey: VTTUNOKSQNGIGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.969816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2399983
• LogD (pH = 7.4): 1.3224031
• Log P: 1.3944651
• 摩尔折射率: 84.5669 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: 2.39
• LOG S: -2.65
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2