5-tert-butyl-4-({7,9-dioxo-8-azaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide

• ChemBase编号: 850518
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1c(oc(c1)C(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)CN1C(=O)CC2(CC1=O)CCCC2
• InChI: InChI=1S/C19H26N2O4/c1-18(2,3)16-12(8-13(25-16)17(20)24)11-21-14(22)9-19(10-15(21)23)6-4-5-7-19/h8H,4-7,9-11H2,1-3H3,(H2,20,24)
• InChIKey: VVAILJLGJMOFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({7,9-dioxo-8-azaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({7,9-dioxo-8-azaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(7,9-dioxo-8-azaspiro[4.5]dec-8-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.725261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7876682
• LogD (pH = 7.4): 1.7876685
• Log P: 1.7876682
• 摩尔折射率: 92.8279 cm^3
• 极化性: 35.60814 Å^3
• 极化表面积: 93.61 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: 3.0
• LOG S: -4.29
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 4