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(1S,5R)-3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

ChemBase ID: 322272
Molecular Formular: C22H27N3O2S
Molecular Mass: 397.53368
Monoisotopic Mass: 397.18239812
SMILES and InChIs

SMILES:
N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(OC(C2)(C)C)cc1)Cc1ncsc1
Canonical SMILES:
O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccc2c(c1)CC(O2)(C)C
InChI:
InChI=1S/C22H27N3O2S/c1-22(2)8-17-7-15(3-6-20(17)27-22)9-24-10-16-4-5-19(12-24)25(21(16)26)11-18-13-28-14-23-18/h3,6-7,13-14,16,19H,4-5,8-12H2,1-2H3/t16-,19+/m0/s1
InChIKey:
JUEYCLWYGBNYBE-QFBILLFUSA-N

Cite this record

CBID:322272 http://www.chembase.cn/molecule-322272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
IUPAC Traditional name
(1S,5R)-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
Synonyms
(1S*,5R*)-3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11266771 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.41680312  LogD (pH = 7.4) 2.1528146 
Log P 2.716419  Molar Refractivity 110.274 cm3
Polarizability 42.78103 Å3 Polar Surface Area 45.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.45  LOG S -4.19 
Polar Surface Area 45.67 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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