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(3R,4R)-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-(propan-2-yl)pyrrolidin-3-ol

ChemBase ID: 470788
Molecular Formular: C16H21N3O2
Molecular Mass: 287.35684
Monoisotopic Mass: 287.16337693
SMILES and InChIs

SMILES:
n1c(N2C[C@]([C@@H](C2)C)(C(C)C)O)noc1c1ccccc1
Canonical SMILES:
CC([C@]1(O)CN(C[C@H]1C)c1noc(n1)c1ccccc1)C
InChI:
InChI=1S/C16H21N3O2/c1-11(2)16(20)10-19(9-12(16)3)15-17-14(21-18-15)13-7-5-4-6-8-13/h4-8,11-12,20H,9-10H2,1-3H3/t12-,16-/m1/s1
InChIKey:
OSOGTMXJXDWIQF-MLGOLLRUSA-N

Cite this record

CBID:470788 http://www.chembase.cn/molecule-470788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R)-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-(propan-2-yl)pyrrolidin-3-ol
IUPAC Traditional name
(3R,4R)-3-isopropyl-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-ol
Synonyms
(3R*,4R*)-3-isopropyl-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.951386  H Acceptors
H Donor LogD (pH = 5.5) 3.3683658 
LogD (pH = 7.4) 3.368367  Log P 3.368367 
Molar Refractivity 93.0594 cm3 Polarizability 31.470081 Å3
Polar Surface Area 62.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.29  LOG S -3.25 
Polar Surface Area 62.39 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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