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(2S,4R)-1-methyl-4-[4-(piperidin-1-yl)benzamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide
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ChemBase ID:
341497
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Molecular Formular:
C21H32N4O2
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Molecular Mass:
372.50438
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Monoisotopic Mass:
372.25252628
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2ccc(N3CCCCC3)cc2)C1)C
Canonical SMILES:
CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)N1CCCCC1)C
InChI:
InChI=1S/C21H32N4O2/c1-15(2)22-21(27)19-13-17(14-24(19)3)23-20(26)16-7-9-18(10-8-16)25-11-5-4-6-12-25/h7-10,15,17,19H,4-6,11-14H2,1-3H3,(H,22,27)(H,23,26)/t17-,19+/m1/s1
InChIKey:
QMHQQOPNINLJAA-MJGOQNOKSA-N
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Cite this record
CBID:341497 http://www.chembase.cn/molecule-341497.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-1-methyl-4-[4-(piperidin-1-yl)benzamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-N-isopropyl-1-methyl-4-[4-(piperidin-1-yl)benzamido]pyrrolidine-2-carboxamide
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Synonyms
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(4R)-N-isopropyl-1-methyl-4-[(4-piperidin-1-ylbenzoyl)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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15.198767
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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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0.52598995
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LogD (pH = 7.4)
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1.7562519
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Log P
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1.8528746
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Molar Refractivity
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108.9056 cm3
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Polarizability
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41.357754 Å3
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Polar Surface Area
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64.68 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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1.38
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LOG S
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-3.09
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Polar Surface Area
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64.68 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