9-(2,5-dimethylfuran-3-carbonyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 626093
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCO)CC2)c(oc(c1)C)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cc(oc2C)C)CCC1=O
• InChI: InChI=1S/C18H26N2O4/c1-13-11-15(14(2)24-13)17(23)19-7-5-18(6-8-19)4-3-16(22)20(12-18)9-10-21/h11,21H,3-10,12H2,1-2H3
• InChIKey: IXJJJJVSGQWVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylfuran-3-carbonyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-dimethylfuran-3-carbonyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethyl-3-furoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0050474973
• LogD (pH = 7.4): 0.0050477325
• Log P: 0.0050477386
• 摩尔折射率: 91.197 cm^3
• 极化性: 34.246937 Å^3
• 极化表面积: 73.99 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: 0.73
• LOG S: -2.26
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3