2-ethyl-9-(3-hydroxynaphthalene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 584672
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)cc2c(cc1O)cccc2
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cc3ccccc3cc2O)CCC1=O
• InChI: InChI=1S/C22H26N2O3/c1-2-23-15-22(8-7-20(23)26)9-11-24(12-10-22)21(27)18-13-16-5-3-4-6-17(16)14-19(18)25/h3-6,13-14,25H,2,7-12,15H2,1H3
• InChIKey: SDKWLMFRAMSEKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9489107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.84697
• LogD (pH = 7.4): 2.7413409
• Log P: 2.848501
• 摩尔折射率: 105.2716 cm^3
• 极化性: 41.277058 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: 2.4
• LOG S: -3.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2