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(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2-methylpropyl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide
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ChemBase ID:
470696
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Molecular Formular:
C19H30ClN3O
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Molecular Mass:
351.914
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Monoisotopic Mass:
351.20774028
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCC(C)C)Cc1cc(Cl)ccc1
Canonical SMILES:
CC(CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc(c1)Cl)C
InChI:
InChI=1S/C19H30ClN3O/c1-13(2)10-21-17-9-18(19(24)22-14(3)4)23(12-17)11-15-6-5-7-16(20)8-15/h5-8,13-14,17-18,21H,9-12H2,1-4H3,(H,22,24)/t17-,18+/m1/s1
InChIKey:
TYDUFFRQEUWXFU-MSOLQXFVSA-N
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Cite this record
CBID:470696 http://www.chembase.cn/molecule-470696.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2-methylpropyl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-1-[(3-chlorophenyl)methyl]-N-isopropyl-4-[(2-methylpropyl)amino]pyrrolidine-2-carboxamide
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Synonyms
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(4R)-1-(3-chlorobenzyl)-4-(isobutylamino)-N-isopropyl-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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15.041141
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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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-0.020435786
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LogD (pH = 7.4)
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0.5510266
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Log P
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3.226845
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Molar Refractivity
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100.1569 cm3
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Polarizability
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39.659683 Å3
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Polar Surface Area
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44.37 Å2
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Rotatable Bonds
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7
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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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3.82
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LOG S
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-2.7
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Polar Surface Area
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44.37 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