(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[
Thuốc Gốc
Small Molecule
CTHH: C20H28F2N4O4S
PTK: 458.523
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H28F2N4O4S
Phân tử khối
458.523
Monoisotopic mass
458.179932504
InChI
InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19+/m0/s1
InChI Key
InChIKey=PTAHVQJZNFGPHN-MQPLHJKPSA-N
IUPAC Name
(2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
Traditional IUPAC Name
(2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILES
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@]([H])(CC1CC1)[C@]1([H])N[C@]([H])(NO1)C1=CC=C(C=C1F)S(C)(=O)=O
Độ hòa tan
6.55e-01 g/l
logP
0.72
logS
-2.9
pKa (strongest acidic)
19.67
pKa (Strongest Basic)
8.37
PSA
113.76 Å2
Refractivity
119.31 m3·mol-1
Polarizability
45.04 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
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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