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

• ChemBase编号: 729421
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CN(Cc2ccccc2)C)CCC2(CC1)OCCCC2O
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)OCCCC2O)Cc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c1-20(14-16-6-3-2-4-7-16)15-18(23)21-11-9-19(10-12-21)17(22)8-5-13-24-19/h2-4,6-7,17,22H,5,8-15H2,1H3
• InChIKey: ZMZNXRVUUCZERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-[benzyl(methyl)amino]-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-(N-benzyl-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): -1.1574886
• LogD (pH = 7.4): 0.4146533
• Log P: 0.6934527
• 摩尔折射率: 94.1695 cm^3
• 极化性: 36.85484 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: 1.98
• LOG S: -3.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4