(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]
Thuốc Gốc
Small Molecule
CTHH: C20H20F2O4
PTK: 362.3672
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
362.3672
Monoisotopic mass
362.132965538
InChI
InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1
InChI Key
InChIKey=GPFRMIHXGMVMGF-BZSNNMDCSA-N
IUPAC Name
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
Traditional IUPAC Name
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
SMILES
[H][C@@]12CC(F)(F)C[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1COC)C1=CC=C(O)C=C1
Độ hòa tan
4.13e-02 g/l
logP
3.47
logS
-3.9
pKa (strongest acidic)
9.31
pKa (Strongest Basic)
-4.1
PSA
58.92 Å2
Refractivity
92.66 m3·mol-1
Polarizability
35.7 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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