8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 409031
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-17-19(24-14-29-17)20(28)25-8-4-6-21(12-25)7-5-18(27)26(13-21)11-16-10-22-15(2)9-23-16/h9-10,14H,3-8,11-13H2,1-2H3
• InChIKey: XNAWTLNQAGCVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13653041
• LogD (pH = 7.4): -0.1365154
• Log P: -0.1365152
• 摩尔折射率: 106.3171 cm^3
• 极化性: 40.548126 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.78
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4