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

• ChemBase编号: 494239
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCCC(=O)c1ccc(cc1)C)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)CCCC(=O)c2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-18-4-6-19(7-5-18)20(26)3-2-12-23-13-10-22(11-14-23)9-8-21(27)24(17-22)15-16-25/h4-7,25H,2-3,8-17H2,1H3
• InChIKey: MKQWBJZZSJAEHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3817672
• LogD (pH = 7.4): 0.31822938
• Log P: 1.6559285
• 摩尔折射率: 107.8398 cm^3
• 极化性: 41.66438 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7