2-(2-hydroxyethyl)-8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 564303
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1c(C)cccc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)COc2ccccc2C)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-16-5-2-3-6-17(16)26-13-19(25)21-10-4-8-20(14-21)9-7-18(24)22(15-20)11-12-23/h2-3,5-6,23H,4,7-15H2,1H3
• InChIKey: NBSGPBLORKDXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(2-methylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.533418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7977374
• LogD (pH = 7.4): 0.79773754
• Log P: 0.79773754
• 摩尔折射率: 98.563 cm^3
• 极化性: 38.308884 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.24
• LOG S: -2.89
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5