(1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol

• ChemBase编号: 5174
• 分子式: C24H32F6O3
• 平均质量: 482.4994992
• 单一同位素质量: 482.2255642
• SMILES: C(CC#CC(C(F)(F)F)(C(F)(F)F)O)[C@@]1(C(C)([C@H](/C=C/C=C\2/C[C@@H](O)C[C@@H](C2)O)CC1)C)C
• Canonical SMILES: O[C@H]1C[C@H](O)C/C(=C\C=C\[C@@H]2CC[C@](C2(C)C)(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)/C1
• InChI: InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1
• InChIKey: PCHUQQNKOFNVDU-OSXMSNBXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol
• IUPAC传统名: (1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol
• 别名: (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol

登记号

• PubChem SID: 160968604; 99444001
• PubChem CID: 10457944

理论计算性质

JChem

• Acid pKa: 6.4310136
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.9333887
• LogD (pH = 7.4): 3.972216
• Log P: 4.981475
• 摩尔折射率: 115.8165 cm^3
• 极化性: 42.40542 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.22
• LOG S: -5.65
• 溶解度: 1.07e-03 g/l

详细说明

DrugBank - DB07530

Drug information: experimental