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(3aS,6aR)-5-(isoquinolin-5-ylmethyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

ChemBase ID: 340229
Molecular Formular: C22H22N4O2
Molecular Mass: 374.43568
Monoisotopic Mass: 374.17427596
SMILES and InChIs

SMILES:
N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c2c(cncc2)ccc1)CCc1ncccc1
Canonical SMILES:
O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)Cc1cccc2c1ccnc2
InChI:
InChI=1S/C22H22N4O2/c27-22-26(11-8-18-6-1-2-9-24-18)20-14-25(15-21(20)28-22)13-17-5-3-4-16-12-23-10-7-19(16)17/h1-7,9-10,12,20-21H,8,11,13-15H2/t20-,21+/m0/s1
InChIKey:
NHLZVCJCWBZWMX-LEWJYISDSA-N

Cite this record

CBID:340229 http://www.chembase.cn/molecule-340229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,6aR)-5-(isoquinolin-5-ylmethyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
IUPAC Traditional name
(3aS,6aR)-5-(isoquinolin-5-ylmethyl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
Synonyms
(3aS*,6aR*)-5-(5-isoquinolinylmethyl)-3-[2-(2-pyridinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13843353 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) 0.2377889  LogD (pH = 7.4) 1.872354 
Log P 2.1530464  Molar Refractivity 104.8432 cm3
Polarizability 42.339867 Å3 Polar Surface Area 58.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.1  LOG S -2.42 
Polar Surface Area 58.56 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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