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methyl (3aS,6aS)-2-(3-methylfuran-2-carbonyl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

ChemBase ID: 370427
Molecular Formular: C18H20N4O4
Molecular Mass: 356.3758
Monoisotopic Mass: 356.14845514
SMILES and InChIs

SMILES:
[C@@]12([C@H](CN(C(=O)c3c(cco3)C)C1)CN(C2)c1ncccn1)C(=O)OC
Canonical SMILES:
COC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1occc1C)c1ncccn1
InChI:
InChI=1S/C18H20N4O4/c1-12-4-7-26-14(12)15(23)21-8-13-9-22(17-19-5-3-6-20-17)11-18(13,10-21)16(24)25-2/h3-7,13H,8-11H2,1-2H3/t13-,18-/m1/s1
InChIKey:
VPPIYRVENJWSQQ-FZKQIMNGSA-N

Cite this record

CBID:370427 http://www.chembase.cn/molecule-370427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3aS,6aS)-2-(3-methylfuran-2-carbonyl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
IUPAC Traditional name
methyl (3aS,6aS)-2-(3-methylfuran-2-carbonyl)-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
Synonyms
methyl (3aS*,6aS*)-2-(3-methyl-2-furoyl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

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) 0.8920105  LogD (pH = 7.4) 0.8940374 
Log P 0.89406335  Molar Refractivity 93.9094 cm3
Polarizability 34.88551 Å3 Polar Surface Area 88.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.68  LOG S -3.23 
Polar Surface Area 88.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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