Tìm theo
N-[(2S,4S,6R)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]he
Thuốc Gốc
Small Molecule
CTHH: C16H20N2O5S
PTK: 352.405
N-[(2S,4S,6R)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylacetamide is a solid. This compound belongs to the penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1]. This drug is known to target penicillin G acylase.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H20N2O5S
Phân tử khối
352.405
Monoisotopic mass
352.10929245
InChI
InChI=1S/C16H20N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14,23-24H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
InChI Key
InChIKey=WMPGEOZLAYOFHH-MBNYWOFBSA-N
IUPAC Name
(2S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4$l^{4}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Traditional IUPAC Name
(2S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4$l^{4}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES
[H][C@@]1(NC(=O)CC2=CC=CC=C2)C(=O)[N@]2[C@]1([H])[S@@]([H])(O)C(C)(C)[C@]2([H])C(O)=O
Độ hòa tan
6.20e+00 g/l
logP
0.068
logS
-1.8
pKa (strongest acidic)
3.35
pKa (Strongest Basic)
-2.6
PSA
106.94 Å2
Refractivity
85.85 m3·mol-1
Polarizability
35.04 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08559
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5289386
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99445030
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