5-({2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 679872
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)CN1C(=O)NC2(C1=O)CCNCC2)N(C)C
• InChI: InChI=1S/C15H20N4O4/c1-18(2)12(20)11-4-3-10(23-11)9-19-13(21)15(17-14(19)22)5-7-16-8-6-15/h3-4,16H,5-9H2,1-2H3,(H,17,22)
• InChIKey: UBCVASDKWJWGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-[(2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)methyl]-N,N-dimethyl-2-furamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.32
• 极化表面积: 94.89 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.022925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5712185
• LogD (pH = 7.4): -3.8734455
• Log P: -1.7466487
• 摩尔折射率: 81.8918 cm^3
• 极化性: 31.054544 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 3