2-ethyl-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 857340
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1c(O)cccc1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)COc2ccccc2O)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-2-20-13-19(10-8-17(20)23)9-5-11-21(14-19)18(24)12-25-16-7-4-3-6-15(16)22/h3-4,6-7,22H,2,5,8-14H2,1H3
• InChIKey: HUDDQYUEVGNLLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0276444
• LogD (pH = 7.4): 1.026377
• Log P: 1.0276608
• 摩尔折射率: 93.959 cm^3
• 极化性: 36.53324 Å^3
• 极化表面积: 70.08 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: 0.99
• LOG S: -2.57
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4