9-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 690729
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-15-11-18(16(2)28-15)20(27)24-9-6-21(7-10-24)5-3-19(26)25(13-21)8-4-17-12-22-14-23-17/h11-12,14H,3-10,13H2,1-2H3,(H,22,23)
• InChIKey: KAAREMJUYOXNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethyl-3-furoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1693833
• LogD (pH = 7.4): 0.5676316
• Log P: 0.6196375
• 摩尔折射率: 106.6493 cm^3
• 极化性: 40.014397 Å^3
• 极化表面积: 82.44 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: 1.17
• LOG S: -3.0
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4