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(2S,4R)-4-(dimethylamino)-N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

ChemBase ID: 340540
Molecular Formular: C16H24FN3O2
Molecular Mass: 309.3790632
Monoisotopic Mass: 309.18525524
SMILES and InChIs

SMILES:
N1(C(=O)NCCc2ccc(F)cc2)C[C@@H](C[C@H]1CO)N(C)C
Canonical SMILES:
OC[C@@H]1C[C@H](CN1C(=O)NCCc1ccc(cc1)F)N(C)C
InChI:
InChI=1S/C16H24FN3O2/c1-19(2)14-9-15(11-21)20(10-14)16(22)18-8-7-12-3-5-13(17)6-4-12/h3-6,14-15,21H,7-11H2,1-2H3,(H,18,22)/t14-,15+/m1/s1
InChIKey:
GSVZPYFDYZIXSN-CABCVRRESA-N

Cite this record

CBID:340540 http://www.chembase.cn/molecule-340540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-4-(dimethylamino)-N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
IUPAC Traditional name
(2S,4R)-4-(dimethylamino)-N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
Synonyms
(2S,4R)-4-(dimethylamino)-N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

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 14.568792  H Acceptors
H Donor LogD (pH = 5.5) -2.0740187 
LogD (pH = 7.4) -0.3223999  Log P 0.79954207 
Molar Refractivity 83.9649 cm3 Polarizability 32.186146 Å3
Polar Surface Area 55.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.74  LOG S -2.94 
Polar Surface Area 55.81 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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