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

• ChemBase编号: 756034
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2)OC)O)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-3-20-12-19(9-7-17(20)23)8-4-10-21(13-19)18(24)14-5-6-15(22)16(11-14)25-2/h5-6,11,22H,3-4,7-10,12-13H2,1-2H3
• InChIKey: KZIUFIDMCGHDMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.945973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2071056
• LogD (pH = 7.4): 1.1951679
• Log P: 1.2072604
• 摩尔折射率: 95.1306 cm^3
• 极化性: 36.319256 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.82
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3