9-(5-ethyl-1,2-oxazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 727712
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(noc(c1)CC)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-17-10-18(24-29-17)20(28)25-8-6-21(7-9-25)5-4-19(27)26(14-21)13-16-12-22-15(2)11-23-16/h10-12H,3-9,13-14H2,1-2H3
• InChIKey: BNQBVRVOPNPBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,2-oxazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,2-oxazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethylisoxazol-3-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-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): 0.13021615
• LogD (pH = 7.4): 0.13023116
• Log P: 0.13023135
• 摩尔折射率: 107.2037 cm^3
• 极化性: 40.551098 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: -0.9
• LOG S: -2.64
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4