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

• ChemBase编号: 654483
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: CN(C(=O)CN1CC2(CC1=O)CCCCC2)Cc1onc(c1)C
• InChI: InChI=1S/C17H25N3O3/c1-13-8-14(23-18-13)10-19(2)16(22)11-20-12-17(9-15(20)21)6-4-3-5-7-17/h8H,3-7,9-12H2,1-2H3
• InChIKey: IIKOEWYHEFHDNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443571
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5157987
• LogD (pH = 7.4): 0.5158031
• Log P: 0.51580316
• 摩尔折射率: 86.2489 cm^3
• 极化性: 33.014038 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.43
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4