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

• ChemBase编号: 840275
• 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)CCN(Cc1ccc(C(C)(C)C)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C22H34N2O2/c1-21(2,3)19-6-4-18(5-7-19)16-23-12-10-22(11-13-23)9-8-20(26)24(17-22)14-15-25/h4-7,25H,8-17H2,1-3H3
• InChIKey: HEMVOYPYZXRVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-tert-butylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-tert-butylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-tert-butylbenzyl)-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): -0.5889598
• LogD (pH = 7.4): 0.96077406
• Log P: 2.6541402
• 摩尔折射率: 106.721 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: 3.01
• LOG S: -4.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5