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

• ChemBase编号: 349491
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)c(onc1C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H27N5O3/c1-14-18(15(2)28-23-14)19(27)24-9-6-20(7-10-24)5-3-17(26)25(12-20)8-4-16-11-21-13-22-16/h11,13H,3-10,12H2,1-2H3,(H,21,22)
• InChIKey: GBBQLLWADYIJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethylisoxazol-4-yl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0132838
• LogD (pH = 7.4): -0.27625978
• Log P: -0.2242538
• 摩尔折射率: 105.0197 cm^3
• 极化性: 39.161343 Å^3
• 极化表面积: 95.33 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.65
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4