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

• ChemBase编号: 435549
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(C(C)(C)C)cc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccc(cc2)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C22H34N2O2/c1-21(2,3)19-7-5-18(6-8-19)15-23-12-4-10-22(16-23)11-9-20(26)24(17-22)13-14-25/h5-8,25H,4,9-17H2,1-3H3
• InChIKey: QAVNLXBGDLQGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-tert-butylphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(4-tert-butylphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-tert-butylbenzyl)-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): -0.37001902
• LogD (pH = 7.4): 1.2418251
• Log P: 2.8100476
• 摩尔折射率: 106.567 cm^3
• 极化性: 41.61417 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5