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

• ChemBase编号: 680037
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(nonc1C)CN(C1CCC2(CC1)CCNCC2)C
• Canonical SMILES: CN(C1CCC2(CC1)CCNCC2)Cc1nonc1C
• InChI: InChI=1S/C15H26N4O/c1-12-14(18-20-17-12)11-19(2)13-3-5-15(6-4-13)7-9-16-10-8-15/h13,16H,3-11H2,1-2H3
• InChIKey: DIESEKJMSLDIIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.575278
• LogD (pH = 7.4): -2.3645709
• Log P: 0.9627224
• 摩尔折射率: 80.3087 cm^3
• 极化性: 30.895845 Å^3
• 极化表面积: 54.19 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.63
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 3