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2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-4,6-dimethylpyridine-3-carbonitrile

ChemBase ID: 341047
Molecular Formular: C15H20N4
Molecular Mass: 256.3461
Monoisotopic Mass: 256.16879666
SMILES and InChIs

SMILES:
N1(c2c(c(cc(n2)C)C)C#N)C[C@@H]2[C@H](C1)CCN2C
Canonical SMILES:
N#Cc1c(C)cc(nc1N1C[C@@H]2[C@H](C1)CCN2C)C
InChI:
InChI=1S/C15H20N4/c1-10-6-11(2)17-15(13(10)7-16)19-8-12-4-5-18(3)14(12)9-19/h6,12,14H,4-5,8-9H2,1-3H3/t12-,14+/m0/s1
InChIKey:
CGKFPFDXDXOVCR-GXTWGEPZSA-N

Cite this record

CBID:341047 http://www.chembase.cn/molecule-341047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-4,6-dimethylpyridine-3-carbonitrile
IUPAC Traditional name
2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4,6-dimethylpyridine-3-carbonitrile
Synonyms
4,6-dimethyl-2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]nicotinonitrile

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.97151196  LogD (pH = 7.4) 0.77688557 
Log P 1.9315996  Molar Refractivity 77.268 cm3
Polarizability 28.890856 Å3 Polar Surface Area 43.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.87  LOG S -1.92 
Polar Surface Area 43.16 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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