ethyl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 168064
• 分子式: C18H19NO2
• 平均质量: 281.34896
• 单一同位素质量: 281.14157885
• SMILES: c1ccc2c(c1)[C@@H](N(CC2)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCc2c([C@@H]1c1ccccc1)cccc2
• InChI: InChI=1S/C18H19NO2/c1-2-21-18(20)19-13-12-14-8-6-7-11-16(14)17(19)15-9-4-3-5-10-15/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1
• InChIKey: DKKVDRQVNMALLN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: (1S)-3,4-Dihydro-1-phenyl-2(1H)-isoquinolinecarboxylic Acid Ethyl Ester; Ethyl (S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate; Ethyl (S)-1-Phenyl-1,2,3,4-tetrahydro-2-isoquinolinecarboxylate

登记号

• CAS号: 180468-42-2
• PubChem SID: 162262196
• PubChem CID: 25178885

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9417646
• LogD (pH = 7.4): 3.9417646
• Log P: 3.9417646
• 摩尔折射率: 82.8365 cm^3
• 极化性: 32.14167 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 - E679700

Solifenacin (S676700) intermediate.

参考文献

• Ryo, N., et al.: J. Med. Chem., 48, 6597 (2005)