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

• ChemBase编号: 783481
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(nnn1)c1ccc(Oc2ccccc2)cc1)N1CCC2(OCCC2)CC1
• Canonical SMILES: c1ccc(cc1)Oc1ccc(cc1)n1nnnc1N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C21H23N5O2/c1-2-5-18(6-3-1)28-19-9-7-17(8-10-19)26-20(22-23-24-26)25-14-12-21(13-15-25)11-4-16-27-21/h1-3,5-10H,4,11-16H2
• InChIKey: XLAGFHKTCYROKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[1-(4-phenoxyphenyl)-1,2,3,4-tetrazol-5-yl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[1-(4-phenoxyphenyl)-1H-tetrazol-5-yl]-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): 3.5940032
• LogD (pH = 7.4): 3.5940034
• Log P: 3.5940034
• 摩尔折射率: 109.0417 cm^3
• 极化性: 41.081577 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.99
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4