[(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-yl]oxidanesulfonic acid

• ChemBase编号: 172233
• 分子式: C28H31NO5S
• 平均质量: 493.61444
• 单一同位素质量: 493.1922941
• SMILES: c1c(cc2c(c1)[C@H]([C@H](CC2)c1ccccc1)c1ccc(cc1)OCCN1CCCC1)OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
• InChI: InChI=1S/C28H31NO5S/c30-35(31,32)34-25-13-15-27-23(20-25)10-14-26(21-6-2-1-3-7-21)28(27)22-8-11-24(12-9-22)33-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28H,4-5,10,14,16-19H2,(H,30,31,32)/t26-,28+/m1/s1
• InChIKey: NXQINUGCNDMKEW-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: [(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-yl]oxidanesulfonic acid
• IUPAC传统名: [(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-yl]oxidanesulfonic acid
• 别名: (5R,6S)-5,6,7,8-Tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-2-naphthalenol 2-(Hydrogen Sulfate); Lasofoxifene Sulfate

登记号

• CAS号: 1048953-96-3
• PubChem SID: 164228143
• PubChem CID: 71749754

理论计算性质

• Acid pKa: -1.8057393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2771277
• LogD (pH = 7.4): 4.2679844
• Log P: 4.2772417
• 摩尔折射率: 136.8234 cm^3
• 极化性: 53.713974 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - L176520

A metabolite of Lasofoxifene (L176500) in humans.

参考文献

• Monks, T., et al.: Toxicol. Appl. Pharmacol., 112, 2 (1992)
• Luisetto, G., et al.: Bone Miner., 22, 9 (1992)
• Rosati, R., et al.: J. Med. Chem., 41, 2928 (1992)
• Mattiuz, E., et al.: Drug Metab. Dispos., 31, 88 (1992)
• Kamel, A., et al.: Curr Drug. Metab.