1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 666529
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: n1nn(cn1)CCCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCCn1cnnn1
• InChI: InChI=1S/C14H23N5O3/c20-12-3-2-10-22-14(12)5-8-18(9-6-14)13(21)4-1-7-19-11-15-16-17-19/h11-12,20H,1-10H2
• InChIKey: LZNLTVIJGXUKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 9-[4-(1H-tetrazol-1-yl)butanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3428044
• LogD (pH = 7.4): -1.3428043
• Log P: -1.3428042
• 摩尔折射率: 92.5578 cm^3
• 极化性: 30.505253 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.44
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4