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3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium hydride
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ChemBase ID:
312769
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Molecular Formular:
C20H23N5NaO6S
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Molecular Mass:
484.48129
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Monoisotopic Mass:
484.12667376
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SMILES and InChIs
SMILES:
N12C(C(SC1C(C2=O)NC(=O)[C@@H](c1ccccc1)NC(=O)N1C(=O)NCC1)(C)C)C(=O)O.[Na]
Canonical SMILES:
O=C([C@@H](c1ccccc1)NC(=O)N1CCNC1=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C.[Na]
InChI:
InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/t11-,12?,13?,16?;/m1./s1
InChIKey:
FUHFQQPUHNRIQM-KAPAFUSYSA-N
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Cite this record
CBID:312769 http://www.chembase.cn/molecule-312769.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium hydride
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IUPAC Traditional name
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3,3-dimethyl-7-oxo-6-[(2R)-2-(2-oxoimidazolidine-1-carbonylamino)-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium hydride
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Synonyms
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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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3.4850655
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-2.3311994
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LogD (pH = 7.4)
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-3.7049859
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Log P
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-0.32517126
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Molar Refractivity
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111.711 cm3
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Polarizability
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43.685253 Å3
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Polar Surface Area
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148.15 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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PROPERTIES
PROPERTIES
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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Others
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Show
data source
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Salt Data
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Sodium Salt
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent