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6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

ChemBase ID: 360084
Molecular Formular: C18H22N4O3
Molecular Mass: 342.39228
Monoisotopic Mass: 342.16919058
SMILES and InChIs

SMILES:
c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1CN(CC1)CCCOC
Canonical SMILES:
COCCCN1CCC(C1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
InChI:
InChI=1S/C18H22N4O3/c1-25-8-2-5-21-6-3-13(11-21)12-22-7-4-16-15(18(22)24)9-14(10-19)17(23)20-16/h4,7,9,13H,2-3,5-6,8,11-12H2,1H3,(H,20,23)
InChIKey:
LTDMOOZGPBDIGT-UHFFFAOYSA-N

Cite this record

CBID:360084 http://www.chembase.cn/molecule-360084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
IUPAC Traditional name
6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
Synonyms
6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.758486  H Acceptors
H Donor LogD (pH = 5.5) -4.247893 
LogD (pH = 7.4) -2.9216208  Log P -1.7656238 
Molar Refractivity 96.1415 cm3 Polarizability 35.480263 Å3
Polar Surface Area 85.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.99  LOG S -2.43 
Polar Surface Area 91.12 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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