Tìm theo
(2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabic
Thuốc Gốc
Small Molecule
CTHH: C17H25N4O7S
PTK: 429.468
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H25N4O7S
Phân tử khối
429.468
Monoisotopic mass
429.144394864
InChI
InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11-,12-,14+/m1/s1
InChI Key
InChIKey=LDJWRKFRKCXUDO-PBFTVQBMSA-M
IUPAC Name
(2R,5S,6R)-6-[(6R)-6-(2-azaniumylacetamido)-6-carboxylatohexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Traditional IUPAC Name
(2R,5S,6R)-6-[(6R)-6-(2-aminioacetamido)-6-carboxylatohexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES
CC1(C)S[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@@H]1C([O-])=O
Độ hòa tan
1.97e+00 g/l
logP
-4.2
logS
-2.4
pKa (strongest acidic)
3.09
pKa (Strongest Basic)
8.14
PSA
186.41 Å2
Refractivity
133.42 m3·mol-1
Polarizability
42.23 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03820
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936796
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504856
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