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(3aS,6aS)-2-(ethanesulfonyl)-5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

ChemBase ID: 340525
Molecular Formular: C16H25N3O5S
Molecular Mass: 371.4518
Monoisotopic Mass: 371.15149192
SMILES and InChIs

SMILES:
[C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(oc1)C(C)C)C(=O)O
Canonical SMILES:
CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1coc(n1)C(C)C)C(=O)O
InChI:
InChI=1S/C16H25N3O5S/c1-4-25(22,23)19-6-12-5-18(9-16(12,10-19)15(20)21)7-13-8-24-14(17-13)11(2)3/h8,11-12H,4-7,9-10H2,1-3H3,(H,20,21)/t12-,16-/m0/s1
InChIKey:
SZEKOVUWUYXTSA-LRDDRELGSA-N

Cite this record

CBID:340525 http://www.chembase.cn/molecule-340525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,6aS)-2-(ethanesulfonyl)-5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
IUPAC Traditional name
(3aS,6aS)-2-(ethanesulfonyl)-5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
Synonyms
(3aS*,6aS*)-2-(ethylsulfonyl)-5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13887904 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 3.0801134  H Acceptors
H Donor LogD (pH = 5.5) -2.8790326 
LogD (pH = 7.4) -3.2099133  Log P -2.8766816 
Molar Refractivity 90.8442 cm3 Polarizability 36.198097 Å3
Polar Surface Area 103.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.55  LOG S -4.45 
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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INTERNET

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