N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2,5-dimethylbenzamide

• ChemBase编号: 358546
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(c1cocc1)N1CCC2(OC(CNC(=O)c3c(ccc(c3)C)C)CC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccoc1)C
• InChI: InChI=1S/C23H28N2O4/c1-16-3-4-17(2)20(13-16)21(26)24-14-19-5-7-23(29-19)8-10-25(11-9-23)22(27)18-6-12-28-15-18/h3-4,6,12-13,15,19H,5,7-11,14H2,1-2H3,(H,24,26)
• InChIKey: ATVKAXKVKYGSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2,5-dimethylbenzamide
• IUPAC传统名: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2,5-dimethylbenzamide
• 别名: N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.360051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.664883
• LogD (pH = 7.4): 2.6648831
• Log P: 2.6648831
• 摩尔折射率: 111.166 cm^3
• 极化性: 41.81499 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -6.31
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4