1-methyl-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 330107
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC2(CC1)N(C)CCNC2=O)C
• InChI: InChI=1S/C17H26N4O3/c1-12(2)10-13-11-14(24-19-13)15(22)21-7-4-17(5-8-21)16(23)18-6-9-20(17)3/h11-12H,4-10H2,1-3H3,(H,18,23)
• InChIKey: VPQAHEUYLKQISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(3-isobutylisoxazol-5-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.258251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.017594
• LogD (pH = 7.4): 0.035882726
• Log P: 0.097423635
• 摩尔折射率: 90.9427 cm^3
• 极化性: 34.346027 Å^3
• 极化表面积: 78.68 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: -0.94
• LOG S: -2.15
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3