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14842-41-2 molecular structure
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(3S,9S)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,6,8,12-tetrone

ChemBase ID: 290066
Molecular Formular: C10H10N2O4
Molecular Mass: 222.1974
Monoisotopic Mass: 222.06405681
SMILES and InChIs

SMILES:
O=C1CC[C@@H]2N1C(=O)[C@H]1N(C2=O)C(=O)CC1
Canonical SMILES:
O=C1[C@@H]2CCC(=O)N2C(=O)[C@H]2N1C(=O)CC2
InChI:
InChI=1S/C10H10N2O4/c13-7-3-1-5-9(15)12-6(2-4-8(12)14)10(16)11(5)7/h5-6H,1-4H2/t5-,6-/m0/s1
InChIKey:
TXFYQWADOFKHHB-WDSKDSINSA-N

Cite this record

CBID:290066 http://www.chembase.cn/molecule-290066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,9S)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,6,8,12-tetrone
IUPAC Traditional name
(3S,9S)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,6,8,12-tetrone
Synonyms
(5aS,10aS)-Tetrahydrodipyrrolo[1,2-a:1',2'-d]pyrazine-3,5,8,10(2H,5aH)-tetraone
CAS Number
14842-41-2
PubChem SID
180675597
PubChem CID
667651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227430 Please log in.
Data Source Data ID
PubChem 667651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.496022  H Acceptors
H Donor LogD (pH = 5.5) -1.3554313 
LogD (pH = 7.4) -1.3554314  Log P -1.3554313 
Molar Refractivity 50.02 cm3 Polarizability 19.729876 Å3
Polar Surface Area 74.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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