(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7
Thuốc Gốc
Small Molecule
CTHH: C10H17NO4S
PTK: 247.311
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
247.311
Monoisotopic mass
247.087828727
InChI
InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1
InChI Key
InChIKey=QWOPEBCGKASVQP-QXOHVQIXSA-N
IUPAC Name
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Traditional IUPAC Name
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILES
[H][C@]12O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(CCC)S2
Độ hòa tan
6.23e+00 g/l
logP
-0.22
logS
-1.6
pKa (strongest acidic)
12.81
pKa (Strongest Basic)
2.38
PSA
82.28 Å2
Refractivity
59.53 m3·mol-1
Polarizability
25.24 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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