N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 667805
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: n12c(=O)c(C(=O)NC3CC4(OC3)CCNCC4)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C14H18N6O3/c21-11(10-6-16-13-17-8-18-20(13)12(10)22)19-9-5-14(23-7-9)1-3-15-4-2-14/h6,8-9,15H,1-5,7H2,(H,19,21)(H,16,17,18)
• InChIKey: DPDLDZKXZXJXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-1-oxa-8-azaspiro[4.5]dec-3-yl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.679403
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.731622
• LogD (pH = 7.4): -4.0208006
• Log P: -2.1049151
• 摩尔折射率: 82.6703 cm^3
• 极化性: 30.669035 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.84
• LOG S: -1.26
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 2