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(3aS,6aS)-2-methyl-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

ChemBase ID: 321841
Molecular Formular: C16H19N5O3
Molecular Mass: 329.35376
Monoisotopic Mass: 329.14878949
SMILES and InChIs

SMILES:
[C@@]12([C@H](CN(C(=O)c3c4n(nc3)cc(cn4)C)C1)CN(C2)C)C(=O)O
Canonical SMILES:
CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cnn2c1ncc(c2)C)C(=O)O
InChI:
InChI=1S/C16H19N5O3/c1-10-3-17-13-12(4-18-21(13)5-10)14(22)20-7-11-6-19(2)8-16(11,9-20)15(23)24/h3-5,11H,6-9H2,1-2H3,(H,23,24)/t11-,16-/m0/s1
InChIKey:
DYEOXWCWWWXJOW-ZBEGNZNMSA-N

Cite this record

CBID:321841 http://www.chembase.cn/molecule-321841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,6aS)-2-methyl-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
IUPAC Traditional name
(3aS,6aS)-2-methyl-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
Synonyms
(3aS*,6aS*)-2-methyl-5-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11203865 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 2.700944  H Acceptors
H Donor LogD (pH = 5.5) -3.0099702 
LogD (pH = 7.4) -3.0141594  Log P -3.0097106 
Molar Refractivity 97.3562 cm3 Polarizability 32.39638 Å3
Polar Surface Area 91.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.9  LOG S -2.15 
Polar Surface Area 91.04 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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