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4-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-pyrazol-3-one
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ChemBase ID:
450168
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Molecular Formular:
C12H18N4O2
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Molecular Mass:
250.29692
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Monoisotopic Mass:
250.14297584
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SMILES and InChIs
SMILES:
c1(c(=O)[nH][nH]c1C)CC(=O)N1[C@H]2[C@@H](CC1)CNC2
Canonical SMILES:
O=C(N1CC[C@@H]2[C@H]1CNC2)Cc1c(C)[nH][nH]c1=O
InChI:
InChI=1S/C12H18N4O2/c1-7-9(12(18)15-14-7)4-11(17)16-3-2-8-5-13-6-10(8)16/h8,10,13H,2-6H2,1H3,(H2,14,15,18)/t8-,10+/m0/s1
InChIKey:
LJJNBDQWOSGBAP-WCBMZHEXSA-N
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Cite this record
CBID:450168 http://www.chembase.cn/molecule-450168.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-pyrazol-3-one
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IUPAC Traditional name
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4-{2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}-5-methyl-1,2-dihydropyrazol-3-one
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Synonyms
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4-{2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-2-oxoethyl}-5-methyl-1,2-dihydro-3H-pyrazol-3-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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7.917575
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-4.982932
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LogD (pH = 7.4)
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-3.8097715
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Log P
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-3.2236805
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Molar Refractivity
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77.6756 cm3
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Polarizability
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25.526957 Å3
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Polar Surface Area
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73.47 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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3
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Log P
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-0.11
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LOG S
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-2.24
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Polar Surface Area
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80.99 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent