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

• ChemBase编号: 581940
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nnc(o1)CN1CCC2(CC1)OCCCC2O)c1cnccc1
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C17H22N4O3/c22-14-4-2-10-23-17(14)5-8-21(9-6-17)12-15-19-20-16(24-15)13-3-1-7-18-11-13/h1,3,7,11,14,22H,2,4-6,8-10,12H2
• InChIKey: OIZPZCYWPYDNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2545543
• LogD (pH = 7.4): -0.7702661
• Log P: -0.56323606
• 摩尔折射率: 99.6666 cm^3
• 极化性: 34.63838 Å^3
• 极化表面积: 84.51 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: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.8
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 3