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(2S,4R)-N-ethyl-4-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanamido]-1-methylpyrrolidine-2-carboxamide
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ChemBase ID:
320522
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Molecular Formular:
C20H29N5O2
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Molecular Mass:
371.47656
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Monoisotopic Mass:
371.23212519
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SMILES and InChIs
SMILES:
n1(c(nc2c1cccc2)CC)CCC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)NCC
Canonical SMILES:
CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCn1c(CC)nc2c1cccc2
InChI:
InChI=1S/C20H29N5O2/c1-4-18-23-15-8-6-7-9-16(15)25(18)11-10-19(26)22-14-12-17(24(3)13-14)20(27)21-5-2/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,21,27)(H,22,26)/t14-,17+/m1/s1
InChIKey:
UOLIGCDDPLTTPK-PBHICJAKSA-N
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Cite this record
CBID:320522 http://www.chembase.cn/molecule-320522.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-N-ethyl-4-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanamido]-1-methylpyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-N-ethyl-4-[3-(2-ethyl-1,3-benzodiazol-1-yl)propanamido]-1-methylpyrrolidine-2-carboxamide
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Synonyms
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(4R)-N-ethyl-4-{[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]amino}-1-methyl-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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15.318326
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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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-1.1032354
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LogD (pH = 7.4)
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0.741451
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Log P
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0.86883754
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Molar Refractivity
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104.3188 cm3
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Polarizability
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41.717636 Å3
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Polar Surface Area
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79.26 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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0.9
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LOG S
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-2.68
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Polar Surface Area
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79.26 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