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(1S,5R)-3-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

ChemBase ID: 420040
Molecular Formular: C20H25N5O2
Molecular Mass: 367.4448
Monoisotopic Mass: 367.20082507
SMILES and InChIs

SMILES:
c1(nn(c(c1)C)CC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
Canonical SMILES:
CCn1nc(cc1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
InChI:
InChI=1S/C20H25N5O2/c1-3-25-14(2)10-18(22-25)20(27)23-11-15-7-8-17(13-23)24(19(15)26)12-16-6-4-5-9-21-16/h4-6,9-10,15,17H,3,7-8,11-13H2,1-2H3/t15-,17+/m0/s1
InChIKey:
PPYYFVOVHDMMII-DOTOQJQBSA-N

Cite this record

CBID:420040 http://www.chembase.cn/molecule-420040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-3-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
IUPAC Traditional name
(1S,5R)-3-(1-ethyl-5-methylpyrazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
Synonyms
(1S*,5R*)-3-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 25914555 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) 0.96958387  LogD (pH = 7.4) 0.98703283 
Log P 0.9872602  Molar Refractivity 112.8377 cm3
Polarizability 38.54408 Å3 Polar Surface Area 71.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.9  LOG S -1.12 
Polar Surface Area 71.33 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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