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

• ChemBase编号: 343191
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1c(noc1CC(C)C)CN(C1CCC2(CC1)CCNCC2)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C1CCC2(CC1)CCNCC2)C)C
• InChI: InChI=1S/C18H32N4O/c1-14(2)12-17-20-16(21-23-17)13-22(3)15-4-6-18(7-5-15)8-10-19-11-9-18/h14-15,19H,4-13H2,1-3H3
• InChIKey: OXNOMSLGGYNZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-azaspiro[5.5]undecan-9-amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-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): -1.8845888
• LogD (pH = 7.4): 0.037163112
• Log P: 2.977357
• 摩尔折射率: 94.2128 cm^3
• 极化性: 36.41452 Å^3
• 极化表面积: 54.19 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.96
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5