9-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-azaspiro[5.5]undecane

• ChemBase编号: 404036
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c(noc1C1CN(C2CCC3(CC2)CCNCC3)CCC1)c1cnccc1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C22H31N5O/c1-3-17(15-24-11-1)20-25-21(28-26-20)18-4-2-14-27(16-18)19-5-7-22(8-6-19)9-12-23-13-10-22/h1,3,11,15,18-19,23H,2,4-10,12-14,16H2
• InChIKey: CCFLHPMHVBQDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-azaspiro[5.5]undecane
• IUPAC传统名: 9-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-azaspiro[5.5]undecane
• 别名: 9-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0296288
• LogD (pH = 7.4): -2.3037307
• Log P: 2.889551
• 摩尔折射率: 121.2094 cm^3
• 极化性: 43.234474 Å^3
• 极化表面积: 67.08 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: 3.53
• LOG S: -3.99
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3