7-methyl-3-(3-phenyl-1,2-oxazole-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 782312
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-23-11-5-10-21-19(26)20(23)8-12-24(13-9-20)18(25)17-14-16(22-27-17)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H,21,26)
• InChIKey: MNYGHTJJRMCRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(3-phenyl-1,2-oxazole-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-(3-phenyl-1,2-oxazole-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(3-phenylisoxazol-5-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.741268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4413664
• LogD (pH = 7.4): 0.22631781
• Log P: 0.6269653
• 摩尔折射率: 102.2043 cm^3
• 极化性: 39.800426 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.5
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2