4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 711740
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-13-15(12(2)24-19-13)16(23)21-10-9-20(3)17(11-21)6-5-14(22)18-8-7-17/h4-11H2,1-3H3,(H,18,22)
• InChIKey: AMODWYRRCURYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.9050865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.173499
• LogD (pH = 7.4): -0.5408728
• Log P: -0.19326816
• 摩尔折射率: 91.5041 cm^3
• 极化性: 34.268433 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: -1.03
• LOG S: -2.07
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2