8-(dimethyl-1,2-oxazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 550933
• 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)c(onc1C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2c(C)noc2C)CCC1=O)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)7-11-22-12-20(9-6-17(22)24)8-5-10-23(13-20)19(25)18-15(3)21-26-16(18)4/h14H,5-13H2,1-4H3
• InChIKey: LRDGOGPTJQNDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,2-oxazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(dimethyl-1,2-oxazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,5-dimethyl-4-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): 1.6180744
• LogD (pH = 7.4): 1.618084
• Log P: 1.6180841
• 摩尔折射率: 101.5433 cm^3
• 极化性: 38.23922 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: 1.49
• LOG S: -3.11
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4