7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 646462
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C15H23N3O3/c1-11-12(8-20-2)13(17-21-11)14(19)18-7-3-4-15(10-18)5-6-16-9-15/h16H,3-10H2,1-2H3
• InChIKey: UPLMOGKWULHUOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9780836
• LogD (pH = 7.4): -2.8313758
• Log P: 0.26170638
• 摩尔折射率: 80.2035 cm^3
• 极化性: 30.137402 Å^3
• 极化表面积: 67.6 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: -1.14
• LOG S: -1.68
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3