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(2S,4R)-4-amino-N-ethyl-1-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide

ChemBase ID: 320373
Molecular Formular: C17H22FN5O3
Molecular Mass: 363.3866832
Monoisotopic Mass: 363.17066781
SMILES and InChIs

SMILES:
N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)COCc1nc2c([nH]1)ccc(c2)F
Canonical SMILES:
CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COCc1nc2c([nH]1)ccc(c2)F)N
InChI:
InChI=1S/C17H22FN5O3/c1-2-20-17(25)14-6-11(19)7-23(14)16(24)9-26-8-15-21-12-4-3-10(18)5-13(12)22-15/h3-5,11,14H,2,6-9,19H2,1H3,(H,20,25)(H,21,22)/t11-,14+/m1/s1
InChIKey:
AYVUQEWLPADOHN-RISCZKNCSA-N

Cite this record

CBID:320373 http://www.chembase.cn/molecule-320373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-4-amino-N-ethyl-1-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4R)-4-amino-N-ethyl-1-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide
Synonyms
(2S,4R)-4-amino-N-ethyl-1-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide

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 11.26603  H Acceptors
H Donor LogD (pH = 5.5) -3.9285522 
LogD (pH = 7.4) -2.6547003  Log P -0.91575897 
Molar Refractivity 91.593 cm3 Polarizability 36.671265 Å3
Polar Surface Area 113.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.52  LOG S -2.29 
Polar Surface Area 113.34 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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