2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamide

• ChemBase编号: 747900
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC(=O)N)CC3)c(onc1C)C
• Canonical SMILES: NC(=O)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C16H24N4O3/c1-11-13(12(2)23-18-11)8-20-10-16(7-15(20)22)3-5-19(6-4-16)9-14(17)21/h3-10H2,1-2H3,(H2,17,21)
• InChIKey: UMPOIBGSUJCIDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.927163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.131921
• LogD (pH = 7.4): -1.5586841
• Log P: -1.2788651
• 摩尔折射率: 86.2518 cm^3
• 极化性: 32.636536 Å^3
• 极化表面积: 92.67 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: 1
• Log P: -0.59
• LOG S: -2.34
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4