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

• ChemBase编号: 821230
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCC3(OC(=O)NC3)CCC2)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C17H20N6O3/c1-12-19-20-21-23(12)14-5-2-4-13(10-14)15(24)22-8-3-6-17(7-9-22)11-18-16(25)26-17/h2,4-5,10H,3,6-9,11H2,1H3,(H,18,25)
• InChIKey: OMICFBWOYIJXIO-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)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.8529005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35064882
• LogD (pH = 7.4): 0.35064793
• Log P: 0.3506493
• 摩尔折射率: 95.3198 cm^3
• 极化性: 35.50265 Å^3
• 极化表面积: 102.24 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: 1
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 2