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2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-6-fluoroquinoline

ChemBase ID: 320057
Molecular Formular: C22H26FN3O
Molecular Mass: 367.4597432
Monoisotopic Mass: 367.20599069
SMILES and InChIs

SMILES:
N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(cc(cc2)F)cc1
Canonical SMILES:
Fc1ccc2c(c1)ccc(n2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
InChI:
InChI=1S/C22H26FN3O/c23-18-6-9-21-17(10-18)5-7-19(24-21)13-25-11-15-4-8-20(25)14-26(12-15)22(27)16-2-1-3-16/h5-7,9-10,15-16,20H,1-4,8,11-14H2/t15-,20-/m1/s1
InChIKey:
FHQXMFURENSEJJ-FOIQADDNSA-N

Cite this record

CBID:320057 http://www.chembase.cn/molecule-320057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-6-fluoroquinoline
IUPAC Traditional name
2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-6-fluoroquinoline
Synonyms
2-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-6-fluoroquinoline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 1.4083257  LogD (pH = 7.4) 2.9297173 
Log P 3.164936  Molar Refractivity 102.3591 cm3
Polarizability 41.07703 Å3 Polar Surface Area 36.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.78  LOG S -4.25 
Polar Surface Area 36.44 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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