2-[(tert-butoxy)carbonyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid

• ChemBase编号: 39228
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(ccc2c(c1)c1c([nH]2)C(C(=O)O)N(CC1)C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCN(C(c1[nH]2)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)20-8-7-11-12-9-10(24-4)5-6-13(12)19-14(11)15(20)16(21)22/h5-6,9,15,19H,7-8H2,1-4H3,(H,21,22)
• InChIKey: FHHQCFVVCMNABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(tert-butoxy)carbonyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• IUPAC传统名: 2-(tert-butoxycarbonyl)-6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• 别名: Boc-DL-6-methoxy-1,2,3,4-tetrahydronorharman-1-carboxylic acid

登记号

• MDL号: MFCD02682413
• PubChem SID: 161002535
• PubChem CID: 46737436

理论计算性质

• Acid pKa: 3.7569313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6619063
• LogD (pH = 7.4): -0.8759254
• Log P: 2.4057076
• 摩尔折射率: 90.8678 cm^3
• 极化性: 36.313473 Å^3
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 4
• 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