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

• ChemBase编号: 426333
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)COC)CC3)c(onc1C)C
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H25N3O4/c1-12-14(13(2)24-18-12)9-20-11-17(8-15(20)21)4-6-19(7-5-17)16(22)10-23-3/h4-11H2,1-3H3
• InChIKey: QLEKJCNASFQZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-(methoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.83683
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8971757
• LogD (pH = 7.4): -0.8971336
• Log P: -0.89713305
• 摩尔折射率: 89.0696 cm^3
• 极化性: 33.669422 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.93
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4