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[(3R,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

ChemBase ID: 321521
Molecular Formular: C21H31ClN2O2
Molecular Mass: 378.93604
Monoisotopic Mass: 378.20740592
SMILES and InChIs

SMILES:
N1(C(=O)C2(c3ccc(cc3)Cl)CCCCC2)C[C@H]([C@H](C1)CO)CN(C)C
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)C1(CCCCC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C21H31ClN2O2/c1-23(2)12-16-13-24(14-17(16)15-25)20(26)21(10-4-3-5-11-21)18-6-8-19(22)9-7-18/h6-9,16-17,25H,3-5,10-15H2,1-2H3/t16-,17-/m1/s1
InChIKey:
OPBXLOPEOXFOTN-IAGOWNOFSA-N

Cite this record

CBID:321521 http://www.chembase.cn/molecule-321521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
Synonyms
{(3R*,4R*)-1-{[1-(4-chlorophenyl)cyclohexyl]carbonyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.41734  H Acceptors
H Donor LogD (pH = 5.5) -0.41477224 
LogD (pH = 7.4) 1.0679634  Log P 2.8786747 
Molar Refractivity 106.7331 cm3 Polarizability 41.70659 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.96  LOG S -4.49 
Polar Surface Area 43.78 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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