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

• ChemBase编号: 759306
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(nonc1C)OCCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: Cc1nonc1OCCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C15H26N4O2/c1-12-14(19-21-18-12)20-11-10-17-13-2-4-15(5-3-13)6-8-16-9-7-15/h13,16-17H,2-11H2,1H3
• InChIKey: PEUGHKLZABILBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4142647
• LogD (pH = 7.4): -3.9908936
• Log P: 1.0122366
• 摩尔折射率: 81.7893 cm^3
• 极化性: 31.59177 Å^3
• 极化表面积: 72.21 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: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -1.74
• 极化表面积: 72.21 Å^2
• 可自由旋转的化学键: 5