(6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE
Thuốc Gốc
Small Molecule
CTHH: C21H27FO4
PTK: 362.4351
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
362.4351
Monoisotopic mass
362.189337557
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
InChI Key
InChIKey=AKNIHFDXRAOPAI-NRFANRHFSA-N
IUPAC Name
(6S)-6-cyclopentyl-6-{2-[3-fluoro-4-(propan-2-yloxy)phenyl]ethyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one
Traditional IUPAC Name
(6S)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxyphenyl)ethyl]-4-hydroxy-5H-pyran-2-one
SMILES
CC(C)OC1=CC=C(CC[C@]2(CC(O)=CC(=O)O2)C2CCCC2)C=C1F
Độ hòa tan
4.06e-03 g/l
logP
4.8
logS
-5
pKa (strongest acidic)
7.02
pKa (Strongest Basic)
-4.9
PSA
55.76 Å2
Refractivity
98.52 m3·mol-1
Polarizability
39.11 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
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
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading