5-methyl-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 411094
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: o1c(nnc1C)NCC1OC2(CCN(CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CCC2(CC1)CCC(O2)CNc1nnc(o1)C)C
• InChI: InChI=1S/C15H26N4O2/c1-11(2)19-8-6-15(7-9-19)5-4-13(21-15)10-16-14-18-17-12(3)20-14/h11,13H,4-10H2,1-3H3,(H,16,18)
• InChIKey: MYHWXJLWSSBAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-({8-isopropyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-5-methyl-1,3,4-oxadiazol-2-amine
• 别名: N-[(8-isopropyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.89776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0013847
• LogD (pH = 7.4): -1.6973342
• Log P: 0.21041106
• 摩尔折射率: 83.8542 cm^3
• 极化性: 31.222239 Å^3
• 极化表面积: 63.42 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -1.72
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 4