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148408-65-5 molecular structure
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1-{[2-(pyrimidin-2-yl)-octahydro-1H-pyrido[1,2-a]piperazin-7-yl]methyl}pyrrolidine-2,5-dione

ChemBase ID: 129669
Molecular Formular: C17H23N5O2
Molecular Mass: 329.39682
Monoisotopic Mass: 329.185175
SMILES and InChIs

SMILES:
O=C1N(C(=O)CC1)CC1CCC2N(CCN(c3ncccn3)C2)C1
Canonical SMILES:
O=C1CCC(=O)N1CC1CCC2N(C1)CCN(C2)c1ncccn1
InChI:
InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2
InChIKey:
UXWBIYCPUVWKHP-UHFFFAOYSA-N

Cite this record

CBID:129669 http://www.chembase.cn/molecule-129669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[2-(pyrimidin-2-yl)-octahydro-1H-pyrido[1,2-a]piperazin-7-yl]methyl}pyrrolidine-2,5-dione
IUPAC Traditional name
sunepitron
Synonyms
Sunepitron
CAS Number
148408-65-5
PubChem SID
162223958
PubChem CID
9799246
CHEMBL
380369
Chemspider ID
7975011
KEGG ID
D02569
Unique Ingredient Identifier
2GT50C8U60
Wikipedia Title
Sunepitron

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5996914  LogD (pH = 7.4) 0.0024890804 
Log P 0.31245062  Molar Refractivity 90.1775 cm3
Polarizability 34.270756 Å3 Polar Surface Area 69.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

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