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

• ChemBase编号: 436887
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC)cc(no1)O
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1onc(c1)O
• InChI: InChI=1S/C16H24N4O4/c1-3-19-7-6-16(5-4-14(19)22)11-20(9-8-18(16)2)15(23)12-10-13(21)17-24-12/h10H,3-9,11H2,1-2H3,(H,17,21)
• InChIKey: JAMZHDIFZLNVFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.4038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7380056
• LogD (pH = 7.4): -1.8056433
• Log P: -1.5949514
• 摩尔折射率: 88.9532 cm^3
• 极化性: 33.24351 Å^3
• 极化表面积: 90.12 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: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.46
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2