3-methyl-7-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 855054
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C16H23N3O4/c1-11(2)7-12-8-13(23-17-12)14(20)19-6-4-5-16(10-19)9-18(3)15(21)22-16/h8,11H,4-7,9-10H2,1-3H3
• InChIKey: WRBHZOQUYHWKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(3-isobutyl-5-isoxazolyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2019161
• LogD (pH = 7.4): 1.2019168
• Log P: 1.2019168
• 摩尔折射率: 83.663 cm^3
• 极化性: 31.72158 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.9
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3