3-ethyl-8-(4-hydroxy-3-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 524756
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(c(cc1)O)OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C17H22N2O5/c1-3-18-11-17(24-16(18)22)6-8-19(9-7-17)15(21)12-4-5-13(20)14(10-12)23-2/h4-5,10,20H,3,6-9,11H2,1-2H3
• InChIKey: SRGLDLIPHTUASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(4-hydroxy-3-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(4-hydroxy-3-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(4-hydroxy-3-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.946269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79189056
• LogD (pH = 7.4): 0.7799606
• Log P: 0.792045
• 摩尔折射率: 87.389 cm^3
• 极化性: 33.38095 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.66
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3