8-(5-methyl-1,2-oxazole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 643490
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)4-7-21-12-18(11-16(21)22)5-8-20(9-6-18)17(23)15-10-14(3)24-19-15/h4,10H,5-9,11-12H2,1-3H3
• InChIKey: FDSSSWKONLNMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-1,2-oxazole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-methyl-1,2-oxazole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methylbut-2-en-1-yl)-8-[(5-methylisoxazol-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0224156
• LogD (pH = 7.4): 1.022416
• Log P: 1.0224161
• 摩尔折射率: 92.8288 cm^3
• 极化性: 34.405285 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.15
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3