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N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
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ChemBase ID:
460244
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Molecular Formular:
C23H25N3O
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Molecular Mass:
359.4641
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Monoisotopic Mass:
359.19976244
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SMILES and InChIs
SMILES:
N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1c(C#N)cccc1
Canonical SMILES:
N#Cc1ccccc1CN1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C1CC1
InChI:
InChI=1S/C23H25N3O/c1-16-6-8-17(9-7-16)21-14-26(13-20-5-3-2-4-19(20)12-24)15-22(21)25-23(27)18-10-11-18/h2-9,18,21-22H,10-11,13-15H2,1H3,(H,25,27)/t21-,22+/m0/s1
InChIKey:
SBUHRNWNCZZATN-FCHUYYIVSA-N
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Cite this record
CBID:460244 http://www.chembase.cn/molecule-460244.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
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IUPAC Traditional name
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N-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
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Synonyms
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N-[(3S*,4R*)-1-(2-cyanobenzyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide
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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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14.73485
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.617337
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LogD (pH = 7.4)
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3.270306
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Log P
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3.6471486
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Molar Refractivity
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107.2343 cm3
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Polarizability
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41.38099 Å3
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Polar Surface Area
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56.13 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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1
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Log P
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2.92
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LOG S
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-4.58
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Polar Surface Area
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56.13 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