Tìm theo
(6r,7r)-3-[(Acetyloxy)Methyl]-7-{[(6s)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-8-Oxo-5-Thia-1-
Thuốc Gốc
Small Molecule
CTHH: C19H27N4O9S
PTK: 487.504
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H27N4O9S
Phân tử khối
487.504
Monoisotopic mass
487.149874172
InChI
InChI=1S/C19H28N4O9S/c1-9(24)32-7-10-8-33-17-14(16(27)23(17)15(10)19(30)31)22-12(25)5-3-2-4-11(18(28)29)21-13(26)6-20/h10-11,14-15,17H,2-8,20H2,1H3,(H,21,26)(H,22,25)(H,28,29)(H,30,31)/p-1/t10-,11-,14-,15-,17+/m1/s1
InChI Key
InChIKey=JDAREAJBQYNCGO-GYOFPWAWSA-M
IUPAC Name
(2R,3R,6S,7R)-3-[(acetyloxy)methyl]-7-[(6R)-6-(2-azaniumylacetamido)-6-carboxylatohexanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
Traditional IUPAC Name
(2R,3R,6S,7R)-3-[(acetyloxy)methyl]-7-[(6R)-6-(2-aminioacetamido)-6-carboxylatohexanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES
CC(=O)OC[C@@H]1CS[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O
Độ hòa tan
1.69e+00 g/l
logP
-4.9
logS
-2.5
pKa (strongest acidic)
3.02
pKa (Strongest Basic)
8.14
PSA
212.71 Å2
Refractivity
144.27 m3·mol-1
Polarizability
47.42 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
2
Bioavailability
0
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04488
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936986
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504718
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