8-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 710390
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCC3(OC(=O)OC3)CC2)cc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C15H17N5O3/c21-14-22-10-15(23-14)5-7-20(8-6-15)9-11-1-3-12(4-2-11)13-16-18-19-17-13/h1-4H,5-10H2,(H,16,17,18,19)
• InChIKey: HVAXKEJCYZOUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[4-(2H-tetrazol-5-yl)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.4300594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0477668
• LogD (pH = 7.4): 0.4767957
• Log P: 0.6488818
• 摩尔折射率: 94.3829 cm^3
• 极化性: 31.953444 Å^3
• 极化表面积: 93.23 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: 7
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.28
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 3