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(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-(2H5)phenyl(2H2)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 1-ethylpiperidine
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ChemBase ID:
157198
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Molecular Formular:
C23H33N3O4S
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Molecular Mass:
447.59082
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Monoisotopic Mass:
447.21917755
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SMILES and InChIs
SMILES:
c1ccc(cc1)CC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O.CCN1CCCCC1
Canonical SMILES:
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C.CCN1CCCCC1
InChI:
InChI=1S/C16H18N2O4S.C7H15N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);2-7H2,1H3/t11-,12+,14-;/m1./s1
InChIKey:
KLNSFLVJJKLEDK-LQDWTQKMSA-N
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Cite this record
CBID:157198 http://www.chembase.cn/molecule-157198.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-(2H5)phenyl(2H2)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 1-ethylpiperidine
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IUPAC Traditional name
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(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-(2H5)phenyl(2H2)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N-ethylpiperidine
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Synonyms
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Benzylpenicilline-d7 N-ethylpiperidinium salt
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Penicillin G-d7 N-ethylpiperidinium salt
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苄青霉素-d7 N-乙基哌啶鎓盐
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青霉素 G-d7 N-乙基哌啶鎓盐
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.5292811
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.8828292
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LogD (pH = 7.4)
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-2.2857618
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Log P
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1.080678
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Molar Refractivity
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84.5278 cm3
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Polarizability
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33.37012 Å3
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Polar Surface Area
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86.71 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent