8-[(3,4-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 556743
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(c(cc1)C)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C20H30N2O2/c1-16-4-5-18(12-17(16)2)13-21-9-3-7-20(14-21)8-6-19(24)22(15-20)10-11-23/h4-5,12,23H,3,6-11,13-15H2,1-2H3
• InChIKey: MRQNGCIOFHUXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3,4-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3,4-dimethylbenzyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.946672
• LogD (pH = 7.4): 0.60829306
• Log P: 2.291834
• 摩尔折射率: 97.9835 cm^3
• 极化性: 37.851185 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.63
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4