N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 716722
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc(on1)CCNC1CC2(OCC1)CCOCC2)c1ncccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H24N4O3/c1-2-8-20-15(3-1)17-21-16(25-22-17)4-9-19-14-5-10-24-18(13-14)6-11-23-12-7-18/h1-3,8,14,19H,4-7,9-13H2
• InChIKey: IEGPXILVBLXCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4777098
• LogD (pH = 7.4): -1.3555036
• Log P: 0.81712955
• 摩尔折射率: 103.6713 cm^3
• 极化性: 36.47616 Å^3
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.54
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5