4-fluoro-N-[2-({2-oxo-1-oxaspiro[4.5]decan-4-yl}formamido)ethyl]benzamide

• ChemBase编号: 400845
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)C1CC(=O)OC21CCCCC2
• InChI: InChI=1S/C19H23FN2O4/c20-14-6-4-13(5-7-14)17(24)21-10-11-22-18(25)15-12-16(23)26-19(15)8-2-1-3-9-19/h4-7,15H,1-3,8-12H2,(H,21,24)(H,22,25)
• InChIKey: KOOIKOWDEQRCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[2-({2-oxo-1-oxaspiro[4.5]decan-4-yl}formamido)ethyl]benzamide
• IUPAC传统名: 4-fluoro-N-[2-({2-oxo-1-oxaspiro[4.5]decan-4-yl}formamido)ethyl]benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.403246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6867149
• LogD (pH = 7.4): 1.6867151
• Log P: 1.6867151
• 摩尔折射率: 92.2972 cm^3
• 极化性: 35.536423 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.17
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5