7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-DIHYDROXY-HEPTANOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C24H28FNO4
PTK: 413.4818
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
413.4818
Monoisotopic mass
413.200236594
InChI
InChI=1S/C24H28FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-10,15,18-19,27-28H,11-14H2,1-2H3,(H,29,30)/t18-,19-/m1/s1
InChI Key
InChIKey=MVPCJBDHTUCOBT-RTBURBONSA-N
IUPAC Name
(3R,5R)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyheptanoic acid
Traditional IUPAC Name
(3R,5R)-7-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]-3,5-dihydroxyheptanoic acid
SMILES
[H][C@@](O)(CCC1=C(C2=C(C=CC=C2)N1C(C)C)C1=CC=C(F)C=C1)C[C@@]([H])(O)CC(O)=O
Độ hòa tan
6.91e-03 g/l
logP
3.79
logS
-4.8
pKa (strongest acidic)
4.62
pKa (Strongest Basic)
-2.7
PSA
82.69 Å2
Refractivity
114.05 m3·mol-1
Polarizability
44.66 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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