3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 601040
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC2(OCCC2)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C16H26N4O2/c1-12(11-20-14(3)17-13(2)18-20)15(21)19-8-6-16(7-9-19)5-4-10-22-16/h12H,4-11H2,1-3H3
• InChIKey: PGQMCXVKWKMCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41756606
• LogD (pH = 7.4): 0.41848972
• Log P: 0.41850153
• 摩尔折射率: 96.0808 cm^3
• 极化性: 32.347195 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.8
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3