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

• ChemBase编号: 753036
• 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)CCCC)CCC2)c(onc1CC)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2c(CC)noc2C)CCC1=O
• InChI: InChI=1S/C20H31N3O3/c1-4-6-11-22-13-20(10-8-17(22)24)9-7-12-23(14-20)19(25)18-15(3)26-21-16(18)5-2/h4-14H2,1-3H3
• InChIKey: SMIBFUWJLAMEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(3-ethyl-5-methyl-4-isoxazolyl)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): 2.0315936
• LogD (pH = 7.4): 2.0316007
• Log P: 2.0316007
• 摩尔折射率: 101.6216 cm^3
• 极化性: 38.238895 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: 1.67
• LOG S: -3.26
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5