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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
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ChemBase ID:
320373
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Molecular Formular:
C17H22FN5O3
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Molecular Mass:
363.3866832
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Monoisotopic Mass:
363.17066781
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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
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Cite this record
CBID:320373 http://www.chembase.cn/molecule-320373.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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(2S,4R)-4-amino-N-ethyl-1-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide
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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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11.26603
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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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-3.9285522
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LogD (pH = 7.4)
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-2.6547003
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Log P
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-0.91575897
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Molar Refractivity
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91.593 cm3
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Polarizability
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36.671265 Å3
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Polar Surface Area
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113.34 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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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Log P
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0.52
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LOG S
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-2.29
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Polar Surface Area
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113.34 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent