2-ethyl-9-(2-hydroxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 737907
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)c(c(ccc1)C)O
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cccc(c2O)C)CCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-3-20-13-19(8-7-16(20)22)9-11-21(12-10-19)18(24)15-6-4-5-14(2)17(15)23/h4-6,23H,3,7-13H2,1-2H3
• InChIKey: ZLMNAMPJGWGRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-hydroxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-hydroxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(2-hydroxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.551817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3720627
• LogD (pH = 7.4): 2.3430662
• Log P: 2.3724456
• 摩尔折射率: 93.8626 cm^3
• 极化性: 35.54842 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2