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

• ChemBase编号: 322202
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(c(nnn1)N1CCC2(OCCC2)CC1)C(c1ccccc1)C
• Canonical SMILES: CC(n1nnnc1N1CCC2(CC1)CCCO2)c1ccccc1
• InChI: InChI=1S/C17H23N5O/c1-14(15-6-3-2-4-7-15)22-16(18-19-20-22)21-11-9-17(10-12-21)8-5-13-23-17/h2-4,6-7,14H,5,8-13H2,1H3
• InChIKey: DZCOPDXGTKUDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[1-(1-phenylethyl)-1,2,3,4-tetrazol-5-yl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[1-(1-phenylethyl)-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): 2.5768056
• LogD (pH = 7.4): 2.576806
• Log P: 2.576806
• 摩尔折射率: 102.374 cm^3
• 极化性: 33.692005 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3