Tìm theo
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
Thuốc Gốc
Small Molecule
CTHH: C15H28N2O4S
PTK: 332.459
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide is a solid. This compound belongs to the oxepanes. These are compounds containing an oxepane ring, which is an a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. This drug targets the protein beta-glucosidase A.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H28N2O4S
Phân tử khối
332.459
Monoisotopic mass
332.176978084
InChI
InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1
InChI Key
InChIKey=LFSNQOFOMJLHIW-MEBFFEOJSA-N
IUPAC Name
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
Traditional IUPAC Name
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
SMILES
[H][C@@]12CO[C@@]([H])(N1C(=S)NCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O
Độ hòa tan
8.05e-01 g/l
logP
1.4
logS
-2.6
pKa (strongest acidic)
12.49
pKa (Strongest Basic)
-3
PSA
85.19 Å2
Refractivity
87.5 m3·mol-1
Polarizability
36.35 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08260
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=24963032
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444731
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