methyl 5-{[(tert-butoxy)carbonyl]amino}-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

• ChemBase编号: 282330
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c12C(C(=O)OC)NCCc1c(NC(=O)OC(C)(C)C)ccc2
• Canonical SMILES: COC(=O)C1NCCc2c1cccc2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-12-7-5-6-11-10(12)8-9-17-13(11)14(19)21-4/h5-7,13,17H,8-9H2,1-4H3,(H,18,20)
• InChIKey: NIKVNGDRISPHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(tert-butoxy)carbonyl]amino}-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• IUPAC传统名: methyl 5-[(tert-butoxycarbonyl)amino]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• 别名: methyl 5-{[(tert-butoxy)carbonyl]amino}-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

登记号

• MDL号: MFCD17977209
• PubChem SID: 180667861
• PubChem CID: 50989153

理论计算性质

• Acid pKa: 13.000616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0596576
• LogD (pH = 7.4): 2.3138473
• Log P: 2.3182778
• 摩尔折射率: 83.5068 cm^3
• 极化性: 32.13104 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.238

产品相关信息

• 纯度: 95%