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

• ChemBase编号: 862256
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC(C)(C)C)CCC3)CC2)ncoc1C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ncoc1C)CC(C)(C)C
• InChI: InChI=1S/C18H27N3O3/c1-13-14(19-12-24-13)15(22)20-9-7-18(11-20)6-5-8-21(16(18)23)10-17(2,3)4/h12H,5-11H2,1-4H3
• InChIKey: ISZFPZSFCVQKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(5-methyl-1,3-oxazol-4-yl)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): 1.3727518
• LogD (pH = 7.4): 1.3727543
• Log P: 1.3727543
• 摩尔折射率: 91.1721 cm^3
• 极化性: 34.649017 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: 0.81
• LOG S: -2.12
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3