7-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 348616
• 分子式: C16H17FN6O3
• 平均质量: 360.3429832
• 单一同位素质量: 360.13461665
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)Cn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN6O3/c17-12-4-2-11(3-5-12)14-19-21-23(20-14)8-13(24)22-7-1-6-16(10-22)9-18-15(25)26-16/h2-5H,1,6-10H2,(H,18,25)
• InChIKey: ZJPXVSKHPPSWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.771052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2916913
• LogD (pH = 7.4): 1.2916896
• Log P: 1.2916913
• 摩尔折射率: 110.7018 cm^3
• 极化性: 33.714172 Å^3
• 极化表面积: 102.24 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: 1.41
• LOG S: -3.03
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 3