3-(dimethyl-1,2-oxazol-4-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one

• ChemBase编号: 779533
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCc1c(C)noc1C
• InChI: InChI=1S/C17H26N2O4/c1-12-14(13(2)23-18-12)5-6-16(21)19-9-7-17(8-10-19)15(20)4-3-11-22-17/h15,20H,3-11H2,1-2H3
• InChIKey: ZARKLRXGCPIELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• 别名: 9-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.051812496
• LogD (pH = 7.4): 0.051865723
• Log P: 0.051866513
• 摩尔折射率: 86.634 cm^3
• 极化性: 33.05501 Å^3
• 极化表面积: 75.8 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: 0.91
• LOG S: -2.33
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3