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

• ChemBase编号: 831842
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)CN(c1ccccc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CN(c1ccccc1)C
• InChI: InChI=1S/C18H26N2O3/c1-19(15-6-3-2-4-7-15)14-17(22)20-11-9-18(10-12-20)16(21)8-5-13-23-18/h2-4,6-7,16,21H,5,8-14H2,1H3
• InChIKey: ICCBJYVAWXHJMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86009943
• LogD (pH = 7.4): 0.86009973
• Log P: 0.86009985
• 摩尔折射率: 90.0554 cm^3
• 极化性: 34.63461 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3