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(3aS,6aS)-2-(ethanesulfonyl)-5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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ChemBase ID:
340525
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Molecular Formular:
C16H25N3O5S
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Molecular Mass:
371.4518
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Monoisotopic Mass:
371.15149192
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SMILES and InChIs
SMILES:
[C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(oc1)C(C)C)C(=O)O
Canonical SMILES:
CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1coc(n1)C(C)C)C(=O)O
InChI:
InChI=1S/C16H25N3O5S/c1-4-25(22,23)19-6-12-5-18(9-16(12,10-19)15(20)21)7-13-8-24-14(17-13)11(2)3/h8,11-12H,4-7,9-10H2,1-3H3,(H,20,21)/t12-,16-/m0/s1
InChIKey:
SZEKOVUWUYXTSA-LRDDRELGSA-N
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Cite this record
CBID:340525 http://www.chembase.cn/molecule-340525.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aS,6aS)-2-(ethanesulfonyl)-5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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IUPAC Traditional name
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(3aS,6aS)-2-(ethanesulfonyl)-5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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Synonyms
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(3aS*,6aS*)-2-(ethylsulfonyl)-5-[(2-isopropyl-1,3-oxazol-4-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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3.0801134
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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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-2.8790326
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LogD (pH = 7.4)
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-3.2099133
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Log P
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-2.8766816
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Molar Refractivity
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90.8442 cm3
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Polarizability
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36.198097 Å3
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Polar Surface Area
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103.95 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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0.55
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LOG S
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-4.45
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Polar Surface Area
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103.95 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