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6-methoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-one

ChemBase ID: 323717
Molecular Formular: C20H29N3O3
Molecular Mass: 359.46256
Monoisotopic Mass: 359.2208918
SMILES and InChIs

SMILES:
N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCCCCOC)C[C@H](C1)CC2
Canonical SMILES:
COCCCCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
InChI:
InChI=1S/C20H29N3O3/c1-26-12-4-2-3-5-19(24)23-14-16-6-7-18(23)15-22(13-16)20(25)17-8-10-21-11-9-17/h8-11,16,18H,2-7,12-15H2,1H3/t16-,18+/m0/s1
InChIKey:
WKWQUURIFJGGOE-FUHWJXTLSA-N

Cite this record

CBID:323717 http://www.chembase.cn/molecule-323717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-one
IUPAC Traditional name
6-methoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]hexan-1-one
Synonyms
(1S*,5R*)-3-isonicotinoyl-6-(6-methoxyhexanoyl)-3,6-diazabicyclo[3.2.2]nonane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11472194 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) 0.93550503  LogD (pH = 7.4) 0.93831956 
Log P 0.9383556  Molar Refractivity 100.0254 cm3
Polarizability 38.502636 Å3 Polar Surface Area 62.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.03  LOG S -3.16 
Polar Surface Area 62.74 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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