8-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 791270
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC3(OCCC3)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N5O2/c1-21-19-15(18-20-21)13-3-5-14(6-4-13)16(23)22-10-8-17(9-11-22)7-2-12-24-17/h3-6H,2,7-12H2,1H3
• InChIKey: ADHUGTQMSUZGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5315092
• LogD (pH = 7.4): 1.5315093
• Log P: 1.5315093
• 摩尔折射率: 113.4141 cm^3
• 极化性: 34.239723 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.15
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 2