(1S)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline-2-carbaldehyde

• ChemBase编号: 169426
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: C1CCC2=C(C1)[C@@H](N(CC2)C=O)Cc1ccc(cc1)OC
• Canonical SMILES: O=CN1CCC2=C([C@@H]1Cc1ccc(cc1)OC)CCCC2
• InChI: InChI=1S/C18H23NO2/c1-21-16-8-6-14(7-9-16)12-18-17-5-3-2-4-15(17)10-11-19(18)13-20/h6-9,13,18H,2-5,10-12H2,1H3/t18-/m0/s1
• InChIKey: XSOPBBOEINVWML-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline-2-carbaldehyde
• IUPAC传统名: (1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
• 别名: (S)-3,4,5,6,7,8-Hexahydro-1-[(4-methoxyphenyl)methyl]-2(1H)-isoquinolinecarboxaldehyde; (+)-3,4,5,6,7,8-hexahydro-1-(p-methoxybenzyl)-2(1H)-Isoquinolinecarboxaldehyde; N-Formyl Octabase

登记号

• CAS号: 51773-23-0
• PubChem SID: 162263558
• PubChem CID: 13919022

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8400786
• LogD (pH = 7.4): 2.8400812
• Log P: 2.8400812
• 摩尔折射率: 84.3382 cm^3
• 极化性: 32.613953 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F700890

N-Formyl Octabase is used in the synthertic preparation of morphinans and isoquinoline alkaloids.

参考文献

• Kitamura, M. et al.: Tetrahed. Lett., 28, 4829 (1987)