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

• ChemBase编号: 861936
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1c(onc1CCOC)CN(C1CCC2(CC1)CCNCC2)C
• Canonical SMILES: COCCc1noc(n1)CN(C1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C17H30N4O2/c1-21(13-16-19-15(20-23-16)5-12-22-2)14-3-6-17(7-4-14)8-10-18-11-9-17/h14,18H,3-13H2,1-2H3
• InChIKey: OGMSXGDVJZHVGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9854057
• LogD (pH = 7.4): -1.7139512
• Log P: 1.5614276
• 摩尔折射率: 91.5891 cm^3
• 极化性: 35.273045 Å^3
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.78
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6