2-(2-hydroxyethyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 662002
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(c1c(cc(cc1C)C)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2c(C)cc(cc2C)C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-15-12-16(2)19(17(3)13-15)20(26)22-8-6-21(7-9-22)5-4-18(25)23(14-21)10-11-24/h12-13,24H,4-11,14H2,1-3H3
• InChIKey: COCHAGWMPVRGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(mesitylcarbonyl)-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): 2.0059433
• LogD (pH = 7.4): 2.0059438
• Log P: 2.0059438
• 摩尔折射率: 103.5078 cm^3
• 极化性: 39.08742 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3