1-methyl-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 592505
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(cc(o1)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1ccc(cc1)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-16-3-5-17(6-4-16)19-13-18(27-23-19)14-25-12-11-24(2)21(15-25)8-7-20(26)22-10-9-21/h3-6,13H,7-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: YJWNFRCUNUXENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.358503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1160122
• LogD (pH = 7.4): 0.6008113
• Log P: 1.885167
• 摩尔折射率: 106.4898 cm^3
• 极化性: 42.090332 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.33
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3