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(1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane

ChemBase ID: 866114
Molecular Formular: C22H28N2O2S
Molecular Mass: 384.53492
Monoisotopic Mass: 384.18714915
SMILES and InChIs

SMILES:
S(=O)(=O)(CCN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)c1ccccc1
Canonical SMILES:
O=S(=O)(c1ccccc1)CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
InChI:
InChI=1S/C22H28N2O2S/c25-27(26,22-9-5-2-6-10-22)14-13-24-17-20-11-12-21(24)18-23(16-20)15-19-7-3-1-4-8-19/h1-10,20-21H,11-18H2/t20-,21+/m0/s1
InChIKey:
YWIPCFCJKNBSOU-LEWJYISDSA-N

Cite this record

CBID:866114 http://www.chembase.cn/molecule-866114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
IUPAC Traditional name
(1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
Synonyms
(1S*,5R*)-3-benzyl-6-[2-(phenylsulfonyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66799297 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)
Acid pKa 19.204979  H Acceptors
H Donor LogD (pH = 5.5) 0.89784104 
LogD (pH = 7.4) 2.6186852  Log P 3.126067 
Molar Refractivity 110.0682 cm3 Polarizability 44.079247 Å3
Polar Surface Area 40.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.91  LOG S -3.48 
Polar Surface Area 40.62 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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