Pinacol[[2-Amino-Alpha-(1-Carboxy-1-Methylethoxyimino)-4-Thiazoleacetyl]Amino]Methaneboronate
Thuốc Gốc
Small Molecule
CTHH: C10H15BN4O6S
PTK: 330.125
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
330.125
Monoisotopic mass
330.080535388
InChI
InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
InChI Key
InChIKey=ZECCQELUYUPTSB-UUASQNMZSA-N
IUPAC Name
2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(dihydroxyboranyl)methyl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid
Traditional IUPAC Name
2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)[(dihydroxyboranyl)methylcarbamoyl]methylidene]amino]oxy}-2-methylpropanoic acid
SMILES
CC(C)(O\N=C(/C(=O)NCB(O)O)C1=CSC(N)=N1)C(O)=O
Độ hòa tan
1.15e-01 g/l
logP
-0.06
logS
-3.5
pKa (strongest acidic)
3.07
pKa (Strongest Basic)
4.13
PSA
167.36 Å2
Refractivity
71.43 m3·mol-1
Polarizability
31.59 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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