N-(2-fluorophenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 747217
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1c(F)cccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)Nc1ccccc1F
• InChI: InChI=1S/C15H18FN3O3/c1-18-10-15(22-14(18)21)6-8-19(9-7-15)13(20)17-12-5-3-2-4-11(12)16/h2-5H,6-10H2,1H3,(H,17,20)
• InChIKey: FRVMAKZZSGUMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(2-fluorophenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.428021
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0926996
• LogD (pH = 7.4): 1.0926614
• Log P: 1.0927001
• 摩尔折射率: 78.874 cm^3
• 极化性: 29.454828 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1