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(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
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ChemBase ID:
370507
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Molecular Formular:
C27H29ClFN3O2
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Molecular Mass:
481.9894632
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Monoisotopic Mass:
481.19323308
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(O)ccc1)Cc1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc(c1)O
InChI:
InChI=1S/C27H29ClFN3O2/c28-22-8-3-6-20(13-22)17-32-18-23(31-16-19-5-4-9-24(33)14-19)15-26(32)27(34)30-12-11-21-7-1-2-10-25(21)29/h1-10,13-14,23,26,31,33H,11-12,15-18H2,(H,30,34)/t23-,26-/m0/s1
InChIKey:
KCYAUNFKFVJLHO-OZXSUGGESA-N
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Cite this record
CBID:370507 http://www.chembase.cn/molecule-370507.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
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Synonyms
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(4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxybenzyl)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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9.551681
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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1.7956115
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LogD (pH = 7.4)
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3.3593507
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Log P
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4.415517
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Molar Refractivity
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133.4228 cm3
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Polarizability
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51.73445 Å3
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Polar Surface Area
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64.6 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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3
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Log P
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5.02
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LOG S
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-4.8
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Polar Surface Area
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64.6 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent