tert-butyl 3-{8-hydroxy-2,6,7,11-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-5-yl}piperidine-1-carboxylate hydrochloride

• ChemBase编号: 62240
• 分子式: C19H28ClN5O3
• 平均质量: 409.91032
• 单一同位素质量: 409.18806746
• SMILES: n12c(nc3c(c1O)CNCC3)cc(n2)C1CN(C(=O)OC(C)(C)C)CCC1.Cl
• Canonical SMILES: O=C(N1CCCC(C1)c1nn2c(c1)nc1c(c2O)CNCC1)OC(C)(C)C.Cl
• InChI: InChI=1S/C19H27N5O3.ClH/c1-19(2,3)27-18(26)23-8-4-5-12(11-23)15-9-16-21-14-6-7-20-10-13(14)17(25)24(16)22-15;/h9,12,20,25H,4-8,10-11H2,1-3H3;1H
• InChIKey: BJUWZXAKYRMVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-{8-hydroxy-2,6,7,11-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-5-yl}piperidine-1-carboxylate hydrochloride
• IUPAC传统名: tert-butyl 3-{8-hydroxy-2,6,7,11-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-5-yl}piperidine-1-carboxylate hydrochloride
• 别名: 3-(9-Hydroxy-5,6,7,8-tetrahydro-1,4,7,9a-tetraaza-cyclopenta[b]naphthalen-2-yl)-piperidine-1-carboxylic acid tert-butyl ester hydrochloride

登记号

• MDL号: MFCD21605864
• PubChem SID: 162027979
• PubChem CID: 71298608

理论计算性质

• Acid pKa: 8.241016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.301633
• LogD (pH = 7.4): 0.15417218
• Log P: 0.6649535
• 摩尔折射率: 110.8518 cm^3
• 极化性: 38.857147 Å^3
• 极化表面积: 91.99 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