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

• ChemBase编号: 488451
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCC3(CC2)OCCCC3O)cc1
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H23N5O3/c24-16-2-1-11-26-18(16)7-9-22(10-8-18)17(25)12-14-3-5-15(6-4-14)23-13-19-20-21-23/h3-6,13,16,24H,1-2,7-12H2
• InChIKey: UHHZKSQEVVDHQI-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}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 9-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-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): -0.0507548
• LogD (pH = 7.4): -0.05075482
• Log P: -0.050754704
• 摩尔折射率: 97.7847 cm^3
• 极化性: 37.00713 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.22
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3