7-(cyclobutylmethyl)-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 506776
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-3-16-17(14(2)26-21-16)18(24)23-11-9-20(13-23)8-5-10-22(19(20)25)12-15-6-4-7-15/h15H,3-13H2,1-2H3
• InChIKey: WEIOZELIFAPBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8442976
• LogD (pH = 7.4): 1.8443059
• Log P: 1.844306
• 摩尔折射率: 99.8958 cm^3
• 极化性: 37.52026 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: 1.71
• LOG S: -3.33
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3