8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 407111
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1nn(c(n1)C)CCCN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CCN1CCCn1nnnc1C)CCCO2
• InChI: InChI=1S/C14H23N5O2/c1-12-15-16-17-19(12)9-3-8-18-10-7-14(5-2-11-21-14)6-4-13(18)20/h2-11H2,1H3
• InChIKey: ZPHUYCLXJWIUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58940536
• LogD (pH = 7.4): -0.5894045
• Log P: -0.5894045
• 摩尔折射率: 91.036 cm^3
• 极化性: 29.761099 Å^3
• 极化表面积: 73.14 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: -0.21
• LOG S: -2.47
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4