2-ethyl-8-(2-hydroxynaphthalene-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 771241
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)c2c(ccc1O)cccc2
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2c(O)ccc3c2cccc3)CCC1=O
• InChI: InChI=1S/C22H26N2O3/c1-2-23-14-22(12-10-19(23)26)11-5-13-24(15-22)21(27)20-17-7-4-3-6-16(17)8-9-18(20)25/h3-4,6-9,25H,2,5,10-15H2,1H3
• InChIKey: FWKXBDJKQUGNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(2-hydroxynaphthalene-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(2-hydroxynaphthalene-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-(2-hydroxy-1-naphthoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.9855447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0030012
• LogD (pH = 7.4): 2.904979
• Log P: 3.0044084
• 摩尔折射率: 105.1176 cm^3
• 极化性: 41.279823 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: 2.53
• LOG S: -3.45
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2