5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C12H19NO6
PTK: 273.2824
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H19NO6
Phân tử khối
273.2824
Monoisotopic mass
273.121237345
InChI
InChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1
InChI Key
InChIKey=QDVFOADQCFRSSP-MKPLZMMCSA-N
IUPAC Name
(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
Traditional IUPAC Name
(4S,5R,6R)-5-acetamido-4-hydroxy-6-(2-methylpropoxy)-5,6-dihydro-4H-pyran-2-carboxylic acid
SMILES
[H][C@]1(O)C=C(O[C@@]([H])(OCC(C)C)[C@]1([H])NC(C)=O)C(O)=O
Độ hòa tan
2.32e+01 g/l
logP
-0.27
logS
-1.1
pKa (strongest acidic)
3.76
pKa (Strongest Basic)
-0.8
PSA
105.09 Å2
Refractivity
65.75 m3·mol-1
Polarizability
27.53 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
3
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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