(15S)-5-[(2-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

• ChemBase编号: 187530
• 分子式: C25H27FO2
• 平均质量: 378.4790832
• 单一同位素质量: 378.19950832
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(OCc3c(F)cccc3)cc4)CC2)CCC1=O)C
• Canonical SMILES: Fc1ccccc1COc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2=O)C
• InChI: InChI=1S/C25H27FO2/c1-25-13-12-20-19-9-7-18(28-15-17-4-2-3-5-23(17)26)14-16(19)6-8-21(20)22(25)10-11-24(25)27/h2-5,7,9,14,20-22H,6,8,10-13,15H2,1H3/t20?,21?,22?,25-/m0/s1
• InChIKey: PMPCWMKSIYMXOF-DJYNTIJESA-N

名称和登记号

名称

• IUPAC标准名: (15S)-5-[(2-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one
• IUPAC传统名: (15S)-5-[(2-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one

登记号

• PubChem SID: 164243440
• PubChem CID: 16396843

理论计算性质

• Acid pKa: 19.957535
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.3220983
• LogD (pH = 7.4): 6.3220983
• Log P: 6.3220983
• 摩尔折射率: 108.3937 cm^3
• 极化性: 41.911423 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds