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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
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ChemBase ID:
320119
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Molecular Formular:
C22H29F2N5OS
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Molecular Mass:
449.5603664
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Monoisotopic Mass:
449.20608801
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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
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Cite this record
CBID:320119 http://www.chembase.cn/molecule-320119.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
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Synonyms
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1-{(4R)-1-(2,6-difluorobenzyl)-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolyl}-4-methyl-1,4-diazepane
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.7857002
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LogD (pH = 7.4)
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1.6712695
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Log P
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2.3195612
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Molar Refractivity
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120.3092 cm3
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Polarizability
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45.821968 Å3
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Polar Surface Area
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44.61 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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5
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H Donor
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0
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Log P
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2.88
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LOG S
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-2.28
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Polar Surface Area
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44.61 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