2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 408532
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)CCC2(CC1)OCCCC2O
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H27FN2O3/c1-21(13-15-5-2-3-6-16(15)20)14-18(24)22-10-8-19(9-11-22)17(23)7-4-12-25-19/h2-3,5-6,17,23H,4,7-14H2,1H3
• InChIKey: FVGDNCOAOPUOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[N-(2-fluorobenzyl)-N-methylglycyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029018754
• LogD (pH = 7.4): 0.80278623
• Log P: 0.8361547
• 摩尔折射率: 94.3859 cm^3
• 极化性: 36.538425 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.03
• LOG S: -3.49
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4