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5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

ChemBase ID: 340299
Molecular Formular: C20H19N5O2
Molecular Mass: 361.39716
Monoisotopic Mass: 361.15387487
SMILES and InChIs

SMILES:
N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
Canonical SMILES:
N#Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
InChI:
InChI=1S/C20H19N5O2/c21-9-16-6-5-15(10-23-16)19(26)25-12-14-4-7-17(25)13-24(11-14)20(27)18-3-1-2-8-22-18/h1-3,5-6,8,10,14,17H,4,7,11-13H2/t14-,17+/m0/s1
InChIKey:
NNGWTDLIENYYGU-WMLDXEAASA-N

Cite this record

CBID:340299 http://www.chembase.cn/molecule-340299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
IUPAC Traditional name
5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
Synonyms
5-{[(1S*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridine-2-carbonitrile

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13853620 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) 0.9619487  LogD (pH = 7.4) 0.96196455 
Log P 0.9619647  Molar Refractivity 98.4068 cm3
Polarizability 37.098534 Å3 Polar Surface Area 90.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.8  LOG S -2.73 
Polar Surface Area 90.19 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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