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[(3R,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

ChemBase ID: 460079
Molecular Formular: C17H28N2O4
Molecular Mass: 324.41522
Monoisotopic Mass: 324.20490739
SMILES and InChIs

SMILES:
c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(oc(c1)C)C
Canonical SMILES:
COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(oc1C)C)C
InChI:
InChI=1S/C17H28N2O4/c1-12-7-16(13(2)23-12)17(21)19-9-14(15(10-19)11-20)8-18(3)5-6-22-4/h7,14-15,20H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
InChIKey:
KILQKTIMNUIEMR-HUUCEWRRSA-N

Cite this record

CBID:460079 http://www.chembase.cn/molecule-460079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
Synonyms
((3R*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.417324  H Acceptors
H Donor LogD (pH = 5.5) -3.3503494 
LogD (pH = 7.4) -1.7288265  Log P -0.18212323 
Molar Refractivity 90.6569 cm3 Polarizability 34.119373 Å3
Polar Surface Area 66.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.71  LOG S -2.27 
Polar Surface Area 66.15 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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