9-[(3,5-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 642801
• 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(cc(c1)C)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cc(C)cc(c2)C)CCC1=O
• InChI: InChI=1S/C20H30N2O2/c1-16-11-17(2)13-18(12-16)14-21-7-5-20(6-8-21)4-3-19(24)22(15-20)9-10-23/h11-13,23H,3-10,14-15H2,1-2H3
• InChIKey: IVAZYFMQJVLSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,5-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,5-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,5-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): -1.19258
• LogD (pH = 7.4): 0.22976968
• Log P: 2.1359267
• 摩尔折射率: 98.1375 cm^3
• 极化性: 37.851315 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