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(2S,4R)-N-ethyl-4-[2-(pyridin-4-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
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ChemBase ID:
340934
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Molecular Formular:
C19H24N4O2S
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Molecular Mass:
372.48446
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Monoisotopic Mass:
372.16199703
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1ccncc1)Cc1cscc1
Canonical SMILES:
CCNC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)Cc1ccncc1
InChI:
InChI=1S/C19H24N4O2S/c1-2-21-19(25)17-10-16(12-23(17)11-15-5-8-26-13-15)22-18(24)9-14-3-6-20-7-4-14/h3-8,13,16-17H,2,9-12H2,1H3,(H,21,25)(H,22,24)/t16-,17+/m1/s1
InChIKey:
GPPAEWGHQNLWCW-SJORKVTESA-N
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Cite this record
CBID:340934 http://www.chembase.cn/molecule-340934.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-N-ethyl-4-[2-(pyridin-4-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-N-ethyl-4-[2-(pyridin-4-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
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Synonyms
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(4R)-N-ethyl-4-[(pyridin-4-ylacetyl)amino]-1-(3-thienylmethyl)-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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14.898503
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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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-0.52183783
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LogD (pH = 7.4)
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0.67547107
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Log P
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0.7452976
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Molar Refractivity
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101.5291 cm3
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Polarizability
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39.31284 Å3
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Polar Surface Area
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74.33 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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4
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H Donor
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2
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Log P
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-0.36
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LOG S
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-1.62
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Polar Surface Area
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74.33 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