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

• ChemBase编号: 581125
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(cc(no1)CN1CCC2(CC1)OCCCC2O)C1CC1
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H24N2O3/c19-15-2-1-9-20-16(15)5-7-18(8-6-16)11-13-10-14(21-17-13)12-3-4-12/h10,12,15,19H,1-9,11H2
• InChIKey: SLXOAUHATIJHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(5-cyclopropyl-3-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): -0.82492685
• LogD (pH = 7.4): 0.51036394
• Log P: 0.64440787
• 摩尔折射率: 79.7322 cm^3
• 极化性: 30.845137 Å^3
• 极化表面积: 58.73 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: 2.34
• LOG S: -2.32
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3