9-[(3,4-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 778528
• 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)CCN(Cc1cc(c(cc1)C)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C20H30N2O2/c1-16-3-4-18(13-17(16)2)14-21-9-7-20(8-10-21)6-5-19(24)22(15-20)11-12-23/h3-4,13,23H,5-12,14-15H2,1-2H3
• InChIKey: ABHZBVCXJIISDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,4-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,4-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,4-dimethylbenzyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1549289
• LogD (pH = 7.4): 0.33175337
• Log P: 2.1359267
• 摩尔折射率: 98.1375 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: 2.24
• LOG S: -3.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4