8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 647997
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC3(OCCC3)CCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N5O2/c23-16(14-6-2-1-5-13(14)15-18-20-21-19-15)22-10-3-7-17(9-11-22)8-4-12-24-17/h1-2,5-6H,3-4,7-12H2,(H,18,19,20,21)
• InChIKey: SKCRZWGBZHVJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[2-(1H-tetrazol-5-yl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• Acid pKa: 4.1332974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17050035
• LogD (pH = 7.4): -0.24255793
• Log P: 1.3599132
• 摩尔折射率: 102.8427 cm^3
• 极化性: 34.327225 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 0.19
• LOG S: -3.06
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 2