tert-butyl 5-tert-butyl-8-hydroxy-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraene-12-carboxylate

• ChemBase编号: 62185
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n12c(nc3c(c1O)CCN(C(=O)OC(C)(C)C)C3)cc(n2)C(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc1n(c2O)nc(c1)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C18H26N4O3/c1-17(2,3)13-9-14-19-12-10-21(16(24)25-18(4,5)6)8-7-11(12)15(23)22(14)20-13/h9,23H,7-8,10H2,1-6H3
• InChIKey: OCWSIZXOJDCFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-tert-butyl-8-hydroxy-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraene-12-carboxylate
• IUPAC传统名: tert-butyl 5-tert-butyl-8-hydroxy-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraene-12-carboxylate
• 别名: 2-tert-Butyl-9-hydroxy-7,8-dihydro-5H-1,4,6,9a-tetraaza-cyclopenta[b]naphthalene-6-carboxylic acid tert-butyl ester

登记号

• MDL号: MFCD15143156
• PubChem SID: 162027924
• PubChem CID: 46949946

理论计算性质

• Acid pKa: 8.4270115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3319197
• LogD (pH = 7.4): 3.2941673
• Log P: 3.3325071
• 摩尔折射率: 104.3322 cm^3
• 极化性: 36.209846 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false