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(3aR,6aS)-5-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

ChemBase ID: 460134
Molecular Formular: C16H20N2O5
Molecular Mass: 320.3404
Monoisotopic Mass: 320.13722175
SMILES and InChIs

SMILES:
[C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(OCCO)cccc1)C(=O)O
Canonical SMILES:
OCCOc1ccccc1CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
InChI:
InChI=1S/C16H20N2O5/c19-5-6-23-13-4-2-1-3-11(13)7-18-8-12-14(20)17-9-16(12,10-18)15(21)22/h1-4,12,19H,5-10H2,(H,17,20)(H,21,22)/t12-,16+/m0/s1
InChIKey:
HDQJQKAGPKQRPZ-BLLLJJGKSA-N

Cite this record

CBID:460134 http://www.chembase.cn/molecule-460134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,6aS)-5-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
IUPAC Traditional name
(3aR,6aS)-5-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
Synonyms
(3aR*,6aS*)-5-[2-(2-hydroxyethoxy)benzyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32289703 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 3.030182  H Acceptors
H Donor LogD (pH = 5.5) -3.290817 
LogD (pH = 7.4) -3.2965496  Log P -3.2901762 
Molar Refractivity 81.8023 cm3 Polarizability 31.900671 Å3
Polar Surface Area 99.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.89  LOG S -2.09 
Polar Surface Area 99.1 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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