7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
Thuốc Gốc
Small Molecule
CTHH: C16H16ClN3O4
PTK: 349.769
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
349.769
Monoisotopic mass
349.082933722
InChI
InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12-/m1/s1
InChI Key
InChIKey=JAPHQRWPEGVNBT-IJLUTSLNSA-N
IUPAC Name
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Traditional IUPAC Name
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES
N[C@@H](C(=O)N[C@@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1
Độ hòa tan
3.25e-01 g/l
logP
-2.4
logS
-3
pKa (strongest acidic)
3.13
pKa (Strongest Basic)
7.44
PSA
112.73 Å2
Refractivity
86.64 m3·mol-1
Polarizability
34.15 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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