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(2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
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ChemBase ID:
410174
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Molecular Formular:
C26H36FN3O2
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Molecular Mass:
441.5813432
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Monoisotopic Mass:
441.27915563
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)C(C)C
Canonical SMILES:
COc1ccc(c(c1C)C)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)C(C)C
InChI:
InChI=1S/C26H36FN3O2/c1-17(2)30-16-22(29-15-21-10-11-25(32-5)19(4)18(21)3)14-24(30)26(31)28-13-12-20-8-6-7-9-23(20)27/h6-11,17,22,24,29H,12-16H2,1-5H3,(H,28,31)/t22-,24+/m1/s1
InChIKey:
UTCHPWGFXYFJTD-VWNXMTODSA-N
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Cite this record
CBID:410174 http://www.chembase.cn/molecule-410174.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
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Synonyms
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(4R)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-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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14.980177
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.0337249
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LogD (pH = 7.4)
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2.5273776
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Log P
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4.403505
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Molar Refractivity
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127.7375 cm3
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Polarizability
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49.405087 Å3
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Polar Surface Area
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53.6 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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4.89
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LOG S
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-4.18
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Polar Surface Area
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53.6 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent