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

• ChemBase编号: 864432
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C20H31N3O3/c1-4-16-12-17(21-26-16)19(25)23-10-5-8-20(14-23)9-6-18(24)22(13-20)11-7-15(2)3/h12,15H,4-11,13-14H2,1-3H3
• InChIKey: CERXOFOCRPJNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,2-oxazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-1,2-oxazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-3-isoxazolyl)carbonyl]-2-(3-methylbutyl)-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): 2.3950863
• LogD (pH = 7.4): 2.3950865
• Log P: 2.3950865
• 摩尔折射率: 101.1038 cm^3
• 极化性: 38.319973 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.17
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5