2-ethyl-9-[2-(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 404456
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(O)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Cc2cccc(c2)O)CCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-2-20-14-19(7-6-17(20)23)8-10-21(11-9-19)18(24)13-15-4-3-5-16(22)12-15/h3-5,12,22H,2,6-11,13-14H2,1H3
• InChIKey: GIRNGFNFPAVGTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1891396
• LogD (pH = 7.4): 1.1852524
• Log P: 1.1891896
• 摩尔折射率: 92.8728 cm^3
• 极化性: 35.83455 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: 1.43
• LOG S: -2.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3