9-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 609743
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(onc(c1)C)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1noc(c1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C14H22N2O3/c1-11-9-12(19-15-11)10-16-6-4-14(5-7-16)13(17)3-2-8-18-14/h9,13,17H,2-8,10H2,1H3
• InChIKey: GRAZMFGCCOIQOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 72.3803 cm^3
• 极化性: 27.893631 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
• Acid pKa: 13.986284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2388737
• LogD (pH = 7.4): -0.519898
• Log P: -0.00902339

Provided by Chembridge

• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.62