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1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

ChemBase ID: 320119
Molecular Formular: C22H29F2N5OS
Molecular Mass: 449.5603664
Monoisotopic Mass: 449.20608801
SMILES and InChIs

SMILES:
N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1c(F)cccc1F
Canonical SMILES:
CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1F)Sc1nccn1C
InChI:
InChI=1S/C22H29F2N5OS/c1-26-8-4-9-28(12-11-26)21(30)20-13-16(31-22-25-7-10-27(22)2)14-29(20)15-17-18(23)5-3-6-19(17)24/h3,5-7,10,16,20H,4,8-9,11-15H2,1-2H3/t16-,20+/m1/s1
InChIKey:
WZSAOPHIASBDLU-UZLBHIALSA-N

Cite this record

CBID:320119 http://www.chembase.cn/molecule-320119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
IUPAC Traditional name
1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
Synonyms
1-{(4R)-1-(2,6-difluorobenzyl)-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolyl}-4-methyl-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 10963114 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.7857002  LogD (pH = 7.4) 1.6712695 
Log P 2.3195612  Molar Refractivity 120.3092 cm3
Polarizability 45.821968 Å3 Polar Surface Area 44.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.88  LOG S -2.28 
Polar Surface Area 44.61 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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