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

• ChemBase编号: 841744
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C18H27N3O3/c1-3-6-15-14(11-19-24-15)17(23)21-10-5-8-18(13-21)9-7-16(22)20(4-2)12-18/h11H,3-10,12-13H2,1-2H3
• InChIKey: NKCPVNRSFLLZFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1996942
• LogD (pH = 7.4): 1.1996948
• Log P: 1.1996948
• 摩尔折射率: 92.4032 cm^3
• 极化性: 34.647926 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.68
• LOG S: -2.21
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4