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(3aS,6aS)-2-cyclopentanecarbonyl-5-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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ChemBase ID:
370805
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Molecular Formular:
C19H28N4O4
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Molecular Mass:
376.45002
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Monoisotopic Mass:
376.2110554
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SMILES and InChIs
SMILES:
[C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nc(on1)C(C)C)C(=O)O
Canonical SMILES:
O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(n1)C(C)C)C(=O)O)C1CCCC1
InChI:
InChI=1S/C19H28N4O4/c1-12(2)16-20-15(21-27-16)9-22-7-14-8-23(11-19(14,10-22)18(25)26)17(24)13-5-3-4-6-13/h12-14H,3-11H2,1-2H3,(H,25,26)/t14-,19-/m0/s1
InChIKey:
MZKKSYZUKZEBKN-LIRRHRJNSA-N
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Cite this record
CBID:370805 http://www.chembase.cn/molecule-370805.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aS,6aS)-2-cyclopentanecarbonyl-5-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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IUPAC Traditional name
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(3aS,6aS)-2-cyclopentanecarbonyl-5-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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Synonyms
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(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
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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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3.3596258
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-0.7342656
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LogD (pH = 7.4)
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-1.3409206
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Log P
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-0.7235538
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Molar Refractivity
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98.9116 cm3
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Polarizability
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37.817165 Å3
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Polar Surface Area
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99.77 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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1.84
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LOG S
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-3.52
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Polar Surface Area
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99.77 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent