9-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 638479
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(c(onc1C)C)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1onc(c1CN1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C15H24N2O3/c1-11-13(12(2)20-16-11)10-17-7-5-15(6-8-17)14(18)4-3-9-19-15/h14,18H,3-10H2,1-2H3
• InChIKey: VLPWPODFJKUEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(3,5-dimethyl-4-isoxazolyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2792933
• LogD (pH = 7.4): -0.5078574
• Log P: 0.2705368
• 摩尔折射率: 77.6525 cm^3
• 极化性: 29.65225 Å^3
• 极化表面积: 58.73 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: 2.2
• LOG S: -2.12
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 2