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(3S,4S)-3-hydroxy-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)-1λ6-thiolane-1,1-dione
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ChemBase ID:
321368
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Molecular Formular:
C11H13N3O3S
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Molecular Mass:
267.30422
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Monoisotopic Mass:
267.06776229
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SMILES and InChIs
SMILES:
S1(=O)(=O)C[C@H]([C@@H](C1)O)Nc1nc2[nH]ccc2cc1
Canonical SMILES:
O[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccc2c(n1)[nH]cc2
InChI:
InChI=1S/C11H13N3O3S/c15-9-6-18(16,17)5-8(9)13-10-2-1-7-3-4-12-11(7)14-10/h1-4,8-9,15H,5-6H2,(H2,12,13,14)/t8-,9-/m1/s1
InChIKey:
ALPWYPNZNVSTLX-RKDXNWHRSA-N
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Cite this record
CBID:321368 http://www.chembase.cn/molecule-321368.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4S)-3-hydroxy-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)-1λ6-thiolane-1,1-dione
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IUPAC Traditional name
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(3S,4S)-3-hydroxy-4-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}-1λ6-thiolane-1,1-dione
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Synonyms
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(3S*,4S*)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)tetrahydrothiophene-3-ol 1,1-dioxide
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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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13.569854
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.1480732
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LogD (pH = 7.4)
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-0.63476187
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Log P
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-0.621178
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Molar Refractivity
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66.682 cm3
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Polarizability
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26.586182 Å3
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Polar Surface Area
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95.08 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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4
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H Donor
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3
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Log P
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-0.89
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LOG S
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-0.39
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Polar Surface Area
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95.08 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