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(2S,4S)-N-ethyl-4-[3-(4-fluorophenyl)benzamido]-1-methylpyrrolidine-2-carboxamide
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ChemBase ID:
410111
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Molecular Formular:
C21H24FN3O2
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Molecular Mass:
369.4325632
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Monoisotopic Mass:
369.18525524
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c3ccc(cc3)F)ccc2)C1)C
Canonical SMILES:
CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc(c1)c1ccc(cc1)F
InChI:
InChI=1S/C21H24FN3O2/c1-3-23-21(27)19-12-18(13-25(19)2)24-20(26)16-6-4-5-15(11-16)14-7-9-17(22)10-8-14/h4-11,18-19H,3,12-13H2,1-2H3,(H,23,27)(H,24,26)/t18-,19-/m0/s1
InChIKey:
PIYXTGLFJQQXFY-OALUTQOASA-N
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Cite this record
CBID:410111 http://www.chembase.cn/molecule-410111.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-N-ethyl-4-[3-(4-fluorophenyl)benzamido]-1-methylpyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4S)-N-ethyl-4-[3-(4-fluorophenyl)benzamido]-1-methylpyrrolidine-2-carboxamide
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Synonyms
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(4S)-N-ethyl-4-{[(4'-fluorobiphenyl-3-yl)carbonyl]amino}-1-methyl-L-prolinamide
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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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14.985067
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.0473752
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LogD (pH = 7.4)
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2.1895366
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Log P
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2.2678168
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Molar Refractivity
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103.2688 cm3
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Polarizability
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40.488136 Å3
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Polar Surface Area
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61.44 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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1.65
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LOG S
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-3.3
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Polar Surface Area
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61.44 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent