2-ethyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 562516
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccc(cc2O)C)CCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-3-20-12-19(9-7-17(20)23)8-4-10-21(13-19)18(24)15-6-5-14(2)11-16(15)22/h5-6,11,22H,3-4,7-10,12-13H2,1-2H3
• InChIKey: LDZJKDHCNITKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.277918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5276344
• LogD (pH = 7.4): 2.4747367
• Log P: 2.528353
• 摩尔折射率: 93.7086 cm^3
• 极化性: 35.54755 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: 1.76
• LOG S: -2.53
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2