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1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-imidazole

ChemBase ID: 460192
Molecular Formular: C22H36N4O2S
Molecular Mass: 420.61184
Monoisotopic Mass: 420.25589741
SMILES and InChIs

SMILES:
c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC2N(CC1)CCC2)CC1CCCCC1
Canonical SMILES:
O=S(=O)(c1ncc(n1CC1CCCCC1)CN1CCN2C(C1)CCC2)CC1CC1
InChI:
InChI=1S/C22H36N4O2S/c27-29(28,17-19-8-9-19)22-23-13-21(26(22)14-18-5-2-1-3-6-18)16-24-11-12-25-10-4-7-20(25)15-24/h13,18-20H,1-12,14-17H2
InChIKey:
NEFQJXUKVRDJNB-UHFFFAOYSA-N

Cite this record

CBID:460192 http://www.chembase.cn/molecule-460192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-imidazole
IUPAC Traditional name
1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}imidazole
Synonyms
2-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)octahydropyrrolo[1,2-a]pyrazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32297741 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) 0.3326297  LogD (pH = 7.4) 2.099391 
Log P 2.8241422  Molar Refractivity 116.6719 cm3
Polarizability 46.34481 Å3 Polar Surface Area 58.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.91  LOG S -1.34 
Polar Surface Area 58.44 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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