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(2S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide

ChemBase ID: 370110
Molecular Formular: C23H25N3O
Molecular Mass: 359.4641
Monoisotopic Mass: 359.19976244
SMILES and InChIs

SMILES:
n1c(c(CN2[C@H](C(=O)N)CCC2)cc2c1cc(cc2)C)c1cc(ccc1)C
Canonical SMILES:
NC(=O)[C@@H]1CCCN1Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
InChI:
InChI=1S/C23H25N3O/c1-15-5-3-6-18(11-15)22-19(14-26-10-4-7-21(26)23(24)27)13-17-9-8-16(2)12-20(17)25-22/h3,5-6,8-9,11-13,21H,4,7,10,14H2,1-2H3,(H2,24,27)/t21-/m0/s1
InChIKey:
DYRBTDCXZAETNK-NRFANRHFSA-N

Cite this record

CBID:370110 http://www.chembase.cn/molecule-370110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
Synonyms
1-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-L-prolinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.137543  H Acceptors
H Donor LogD (pH = 5.5) 1.8575635 
LogD (pH = 7.4) 3.6300535  Log P 4.42101 
Molar Refractivity 108.5617 cm3 Polarizability 44.607265 Å3
Polar Surface Area 59.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.0  LOG S -4.38 
Polar Surface Area 59.22 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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