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(1S,6R)-N-(2-phenoxyphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

ChemBase ID: 370353
Molecular Formular: C20H23N3O2
Molecular Mass: 337.41552
Monoisotopic Mass: 337.17902699
SMILES and InChIs

SMILES:
C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Nc1c(Oc2ccccc2)cccc1
Canonical SMILES:
O=C(N1[C@H]2CCNC[C@@H]1CC2)Nc1ccccc1Oc1ccccc1
InChI:
InChI=1S/C20H23N3O2/c24-20(23-15-10-11-16(23)14-21-13-12-15)22-18-8-4-5-9-19(18)25-17-6-2-1-3-7-17/h1-9,15-16,21H,10-14H2,(H,22,24)/t15-,16+/m1/s1
InChIKey:
JTKCGZJALOSHPD-CVEARBPZSA-N

Cite this record

CBID:370353 http://www.chembase.cn/molecule-370353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,6R)-N-(2-phenoxyphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
IUPAC Traditional name
(1S,6R)-N-(2-phenoxyphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
Synonyms
(1S*,6R*)-N-(2-phenoxyphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

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 11.727704  H Acceptors
H Donor LogD (pH = 5.5) -0.051833212 
LogD (pH = 7.4) 1.5463221  Log P 2.874413 
Molar Refractivity 98.1341 cm3 Polarizability 37.79095 Å3
Polar Surface Area 53.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.08  LOG S -4.29 
Polar Surface Area 53.6 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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