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(3aS,6aS)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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ChemBase ID:
398751
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Molecular Formular:
C15H22N4O5S
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Molecular Mass:
370.42398
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Monoisotopic Mass:
370.13109082
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SMILES and InChIs
SMILES:
[C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(no1)C1CC1)C(=O)O
Canonical SMILES:
CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1onc(n1)C1CC1)C(=O)O
InChI:
InChI=1S/C15H22N4O5S/c1-2-25(22,23)19-6-11-5-18(8-15(11,9-19)14(20)21)7-12-16-13(17-24-12)10-3-4-10/h10-11H,2-9H2,1H3,(H,20,21)/t11-,15-/m0/s1
InChIKey:
GIIIQLRJJWCVOF-NHYWBVRUSA-N
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Cite this record
CBID:398751 http://www.chembase.cn/molecule-398751.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aS,6aS)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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IUPAC Traditional name
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(3aS,6aS)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethanesulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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Synonyms
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(3aS*,6aS*)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethylsulfonyl)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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2.998584
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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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LogD (pH = 5.5)
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-2.933395
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LogD (pH = 7.4)
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-3.3468645
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Log P
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-2.9270077
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Molar Refractivity
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88.9816 cm3
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Polarizability
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34.679695 Å3
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Polar Surface Area
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116.84 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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8
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H Donor
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1
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Log P
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0.07
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LOG S
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-5.34
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Polar Surface Area
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116.84 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