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[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2,5-difluorophenyl)methyl]pyrrolidin-3-yl]methanol

ChemBase ID: 470167
Molecular Formular: C19H28F2N2O
Molecular Mass: 338.4352264
Monoisotopic Mass: 338.21696997
SMILES and InChIs

SMILES:
N1(Cc2c(ccc(c2)F)F)C[C@H]([C@H](C1)CO)CN1CCCCCC1
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1cc(F)ccc1F
InChI:
InChI=1S/C19H28F2N2O/c20-18-5-6-19(21)15(9-18)10-23-12-16(17(13-23)14-24)11-22-7-3-1-2-4-8-22/h5-6,9,16-17,24H,1-4,7-8,10-14H2/t16-,17-/m1/s1
InChIKey:
NHVBSLCIEUBGGV-IAGOWNOFSA-N

Cite this record

CBID:470167 http://www.chembase.cn/molecule-470167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2,5-difluorophenyl)methyl]pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2,5-difluorophenyl)methyl]pyrrolidin-3-yl]methanol
Synonyms
[(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2,5-difluorobenzyl)pyrrolidin-3-yl]methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33909822 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.418183  H Acceptors
H Donor LogD (pH = 5.5) -1.807605 
LogD (pH = 7.4) -0.33074546  Log P 2.5492272 
Molar Refractivity 93.6473 cm3 Polarizability 35.800003 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.71  LOG S -2.97 
Polar Surface Area 26.71 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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