Home > Compound List > Compound details
 molecular structure
click picture or here to close

(4aS,7aR)-1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

ChemBase ID: 398969
Molecular Formular: C17H21N5O3S
Molecular Mass: 375.44534
Monoisotopic Mass: 375.13651056
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ncc3)C)CCN([C@@H]2C1)Cc1cnccc1
Canonical SMILES:
O=C(c1ccnn1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
InChI:
InChI=1S/C17H21N5O3S/c1-20-14(4-6-19-20)17(23)22-8-7-21(10-13-3-2-5-18-9-13)15-11-26(24,25)12-16(15)22/h2-6,9,15-16H,7-8,10-12H2,1H3/t15-,16+/m1/s1
InChIKey:
CPQOAXCYBLMXIC-CVEARBPZSA-N

Cite this record

CBID:398969 http://www.chembase.cn/molecule-398969.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,7aR)-1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
IUPAC Traditional name
(4aS,7aR)-1-(2-methylpyrazole-3-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
Synonyms
(4aS*,7aR*)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 22582222 external link Add to cart
Data Source Data ID Price
ChemBridge
22582222 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.2809705  LogD (pH = 7.4) -1.2475327 
Log P -1.2470894  Molar Refractivity 107.1587 cm3
Polarizability 37.63097 Å3 Polar Surface Area 88.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -2.43  LOG S 0.13 
Polar Surface Area 88.4 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle