N-methyl-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 605933
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1CC2(CC1=O)CCCCC2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-24(14-18-12-19(23-28-18)17-8-4-2-5-9-17)21(27)15-25-16-22(13-20(25)26)10-6-3-7-11-22/h2,4-5,8-9,12H,3,6-7,10-11,13-16H2,1H3
• InChIKey: YOOFYPHUGQCABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(3-oxo-2-azaspiro[4.5]dec-2-yl)-N-[(3-phenylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.44357
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4175081
• LogD (pH = 7.4): 2.4175086
• Log P: 2.4175086
• 摩尔折射率: 106.4216 cm^3
• 极化性: 42.157238 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.85
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5