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(3aS,6aS)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

ChemBase ID: 398751
Molecular Formular: C15H22N4O5S
Molecular Mass: 370.42398
Monoisotopic Mass: 370.13109082
SMILES and InChIs

SMILES:
[C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(no1)C1CC1)C(=O)O
Canonical SMILES:
CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1onc(n1)C1CC1)C(=O)O
InChI:
InChI=1S/C15H22N4O5S/c1-2-25(22,23)19-6-11-5-18(8-15(11,9-19)14(20)21)7-12-16-13(17-24-12)10-3-4-10/h10-11H,2-9H2,1H3,(H,20,21)/t11-,15-/m0/s1
InChIKey:
GIIIQLRJJWCVOF-NHYWBVRUSA-N

Cite this record

CBID:398751 http://www.chembase.cn/molecule-398751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 22550938 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 2.998584  H Acceptors
H Donor LogD (pH = 5.5) -2.933395 
LogD (pH = 7.4) -3.3468645  Log P -2.9270077 
Molar Refractivity 88.9816 cm3 Polarizability 34.679695 Å3
Polar Surface Area 116.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.07  LOG S -5.34 
Polar Surface Area 116.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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