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(3aS,6aS)-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

ChemBase ID: 510061
Molecular Formular: C17H23N3O5
Molecular Mass: 349.38162
Monoisotopic Mass: 349.16377085
SMILES and InChIs

SMILES:
[C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCc1c(onc1C)C)C(=O)O
Canonical SMILES:
CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1c(C)noc1C)C(=O)O
InChI:
InChI=1S/C17H23N3O5/c1-4-19-8-17(16(23)24)9-20(7-13(17)15(19)22)14(21)6-5-12-10(2)18-25-11(12)3/h13H,4-9H2,1-3H3,(H,23,24)/t13-,17+/m0/s1
InChIKey:
PAIVACIALBOLSC-SUMWQHHRSA-N

Cite this record

CBID:510061 http://www.chembase.cn/molecule-510061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,6aS)-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
IUPAC Traditional name
(3aS,6aS)-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
Synonyms
(3aS*,6aS*)-5-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40464646 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 4.125981  H Acceptors
H Donor LogD (pH = 5.5) -2.0456502 
LogD (pH = 7.4) -3.7383041  Log P -0.65441173 
Molar Refractivity 88.8568 cm3 Polarizability 33.56661 Å3
Polar Surface Area 103.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.63  LOG S -2.29 
Polar Surface Area 103.95 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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