3-hydroxy-N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 786435
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CCC3(OCC(C3)O)CC2)cc1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H22N6O3/c1-12-19-20-21-23(12)14-4-2-13(3-5-14)18-16(25)22-8-6-17(7-9-22)10-15(24)11-26-17/h2-5,15,24H,6-11H2,1H3,(H,18,25)
• InChIKey: XXGLHBJSIZBDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-hydroxy-N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 3-hydroxy-N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.079045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3716938
• LogD (pH = 7.4): -0.37169358
• Log P: -0.3716935
• 摩尔折射率: 97.9907 cm^3
• 极化性: 36.238064 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.74
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 2