9-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 473737
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1c(noc1C1CCCC1)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H27N3O3/c21-14-6-3-11-22-17(14)7-9-20(10-8-17)12-15-18-16(23-19-15)13-4-1-2-5-13/h13-14,21H,1-12H2
• InChIKey: NOJXVBNOSRBDGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83848786
• LogD (pH = 7.4): 1.4076339
• Log P: 1.422904
• 摩尔折射率: 87.638 cm^3
• 极化性: 33.666744 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.25
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3