(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-
Thuốc Gốc
Small Molecule
CTHH: C24H32F6O3
PTK: 482.4995
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
482.4995
Monoisotopic mass
482.22556412
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
InChI Key
InChIKey=PCHUQQNKOFNVDU-OSXMSNBXSA-N
IUPAC Name
(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
Traditional IUPAC Name
(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
SMILES
[H][C@]1(CC[C@](C)(CCC#CC(O)(C(F)(F)F)C(F)(F)F)C1(C)C)\C=C\C=C1C[C@](O)([H])C[C@@](O)([H])C1
Độ hòa tan
1.07e-03 g/l
logP
4.98
logS
-5.7
pKa (strongest acidic)
6.43
pKa (Strongest Basic)
-2.7
PSA
60.69 Å2
Refractivity
115.82 m3·mol-1
Polarizability
45.78 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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