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

• ChemBase编号: 517287
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(cc(n3nnnc3)cc1)O)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C17H20N6O4/c1-21-10-17(27-16(21)26)5-2-7-22(8-6-17)15(25)13-4-3-12(9-14(13)24)23-11-18-19-20-23/h3-4,9,11,24H,2,5-8,10H2,1H3
• InChIKey: OEJXKHUDZIVHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[2-hydroxy-4-(1H-tetrazol-1-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 8.000429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7963354
• LogD (pH = 7.4): 0.7012628
• Log P: 0.7976953
• 摩尔折射率: 97.7567 cm^3
• 极化性: 36.232933 Å^3
• 极化表面积: 113.68 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: 7
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.35
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 2