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

ChemBase ID: 470184
Molecular Formular: C14H18FN3O4S
Molecular Mass: 343.3738232
Monoisotopic Mass: 343.10020529
SMILES and InChIs

SMILES:
[C@]12([C@@H](CN(C1)c1c(F)cncc1)CN(S(=O)(=O)CC)C2)C(=O)O
Canonical SMILES:
CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1ccncc1F)C(=O)O
InChI:
InChI=1S/C14H18FN3O4S/c1-2-23(21,22)18-7-10-6-17(8-14(10,9-18)13(19)20)12-3-4-16-5-11(12)15/h3-5,10H,2,6-9H2,1H3,(H,19,20)/t10-,14-/m0/s1
InChIKey:
XERRLTWGLJDUPG-HZMBPMFUSA-N

Cite this record

CBID:470184 http://www.chembase.cn/molecule-470184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Molar Refractivity 80.9603 cm3 Polarizability 31.396826 Å3
Polar Surface Area 90.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.662802 
H Acceptors H Donor
LogD (pH = 5.5) -1.7574276  LogD (pH = 7.4) -2.7548268 
Log P -1.7125984 
Polar Surface Area 90.81 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 0.76  LOG S -1.96 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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