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(3aR,6aR)-2-cyclopentyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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ChemBase ID:
510218
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Molecular Formular:
C17H25N3O3
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Molecular Mass:
319.3987
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Monoisotopic Mass:
319.18959168
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SMILES and InChIs
SMILES:
[C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1onc(c1)C)C(=O)O
Canonical SMILES:
Cc1noc(c1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
InChI:
InChI=1S/C17H25N3O3/c1-12-6-15(23-18-12)9-19-7-13-8-20(14-4-2-3-5-14)11-17(13,10-19)16(21)22/h6,13-14H,2-5,7-11H2,1H3,(H,21,22)/t13-,17-/m1/s1
InChIKey:
KVBDYBVKEJIMMQ-CXAGYDPISA-N
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Cite this record
CBID:510218 http://www.chembase.cn/molecule-510218.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aR,6aR)-2-cyclopentyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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IUPAC Traditional name
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(3aR,6aR)-2-cyclopentyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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Synonyms
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(3aR*,6aR*)-2-cyclopentyl-5-[(3-methylisoxazol-5-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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2.9276726
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-3.331659
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LogD (pH = 7.4)
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-1.9444027
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Log P
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-1.7940218
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Molar Refractivity
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86.5945 cm3
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Polarizability
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33.418373 Å3
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Polar Surface Area
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69.81 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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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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Log P
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1.5
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LOG S
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-4.88
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Polar Surface Area
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69.81 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent