9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 582657
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-17-19(24-14-29-17)20(28)25-8-6-21(7-9-25)5-4-18(27)26(13-21)12-16-11-22-15(2)10-23-16/h10-11,14H,3-9,12-13H2,1-2H3
• InChIKey: SAVDCHNXNUNBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-1,3-oxazol-4-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): -0.29243788
• LogD (pH = 7.4): -0.29242286
• Log P: -0.29242265
• 摩尔折射率: 106.4711 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: -0.86
• LOG S: -2.67
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4