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

• ChemBase编号: 469710
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(noc1CN(C1CC2(OCC1)CCOCC2)C)c1cnccc1
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H24N4O3/c1-22(15-4-8-24-18(11-15)5-9-23-10-6-18)13-16-20-17(21-25-16)14-3-2-7-19-12-14/h2-3,7,12,15H,4-6,8-11,13H2,1H3
• InChIKey: RMPKTXYJFAOBRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8559027
• LogD (pH = 7.4): -0.07257829
• Log P: 0.6471918
• 摩尔折射率: 104.6386 cm^3
• 极化性: 36.544857 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 4