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

• ChemBase编号: 837649
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C19H28N2O2/c1-16-2-4-17(5-3-16)14-20-10-8-19(9-11-20)7-6-18(23)21(15-19)12-13-22/h2-5,22H,6-15H2,1H3
• InChIKey: JDGJVKVBVZBYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(4-methylbenzyl)-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): -1.6365501
• LogD (pH = 7.4): -0.10602406
• Log P: 1.6225053
• 摩尔折射率: 93.0963 cm^3
• 极化性: 36.0862 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: 1.78
• LOG S: -3.03
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4