1-(2-{4-[(1R,2S)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy}ethyl)pyrrolidine

• ChemBase编号: 172973
• 分子式: C29H33NO2
• 平均质量: 427.57782
• 单一同位素质量: 427.2511293
• SMILES: c1c(cc2c(c1)[C@H]([C@H](CC2)c1ccccc1)c1ccc(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
• InChI: InChI=1S/C29H33NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21,27,29H,5-6,11,15,17-20H2,1H3/t27-,29+/m1/s1
• InChIKey: NAPIZYZVKMASNP-PXJZQJOASA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(1R,2S)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy}ethyl)pyrrolidine
• IUPAC传统名: 1-(2-{4-[(1R,2S)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy}ethyl)pyrrolidine
• 别名: rac 7-Methoxy Lasofoxifene; rel-1-[2-[4-[(1R,2S)-1,2,3,4-Tetrahydro-6-methoxy-2-phenyl-1-naphthalenyl]phenoxy]ethyl]pyrrolidine

登记号

• CAS号: 4796-75-2
• PubChem SID: 164228883
• PubChem CID: 11373717

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1731722
• LogD (pH = 7.4): 4.7645707
• Log P: 6.3762455
• 摩尔折射率: 131.3139 cm^3
• 极化性: 51.018528 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Light-Yellow Solid

详细说明

Toronto Research Chemicals - M262650

Lasofoxifene intermediate.

参考文献

• Rosati, R., et al.: J. Med. Chem., 41, 2928 (1998)