2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 648629
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)C(C)(C)C)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-13-15(14(2)25-20-13)11-22-12-19(10-16(22)23)6-8-21(9-7-19)17(24)18(3,4)5/h6-12H2,1-5H3
• InChIKey: ZUHUZZDFAKMJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-(2,2-dimethylpropanoyl)-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): 1.0764813
• LogD (pH = 7.4): 1.0765244
• Log P: 1.076525
• 摩尔折射率: 96.3186 cm^3
• 极化性: 36.605827 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: 1.36
• LOG S: -2.9
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3