(6S)-6-cyclopentyl-6-{2-[3-fluoro-4-(propan-2-yloxy)phenyl]ethyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one

• ChemBase编号: 6006
• 分子式: C21H27FO4
• 平均质量: 362.4350832
• 单一同位素质量: 362.18933756
• SMILES: Fc1c(OC(C)C)ccc(c1)CC[C@]1(CC(=CC(=O)O1)O)C1CCCC1
• Canonical SMILES: CC(Oc1ccc(cc1F)CC[C@]1(CC(=CC(=O)O1)O)C1CCCC1)C
• InChI: InChI=1S/C21H27FO4/c1-14(2)25-19-8-7-15(11-18(19)22)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11-12,14,16,23H,3-6,9-10,13H2,1-2H3/t21-/m0/s1
• InChIKey: AKNIHFDXRAOPAI-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-6-cyclopentyl-6-{2-[3-fluoro-4-(propan-2-yloxy)phenyl]ethyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one
• IUPAC传统名: (6S)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxyphenyl)ethyl]-4-hydroxy-5H-pyran-2-one
• 别名: (6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE

登记号

• PubChem SID: 160969431; 99444861
• PubChem CID: 9547969; 54688400

理论计算性质

JChem

• Acid pKa: 7.0216546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7822266
• LogD (pH = 7.4): 4.2652392
• Log P: 4.7950954
• 摩尔折射率: 98.5245 cm^3
• 极化性: 37.98799 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.62
• LOG S: -4.95
• 溶解度: 4.06e-03 g/l

详细说明

DrugBank - DB08390

Drug information: experimental