4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 525787
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C17H28N4O3/c1-13-14(11-23-4)15(18-24-13)16(22)21-10-9-20(3)17(12-21)5-7-19(2)8-6-17/h5-12H2,1-4H3
• InChIKey: ISGCIDSIRTXKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

Provided by Chembridge

• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.42

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7112718
• LogD (pH = 7.4): -1.6760838
• Log P: -0.10533355
• 摩尔折射率: 94.1074 cm^3
• 极化性: 35.33307 Å^3
• 极化表面积: 62.05 Å^2