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3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one

ChemBase ID: 510036
Molecular Formular: C18H23N3O4
Molecular Mass: 345.39292
Monoisotopic Mass: 345.16885623
SMILES and InChIs

SMILES:
c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
Canonical SMILES:
CCn1cc(C(=O)N2CC[C@@]([C@H](C2)O)(C)O)c(=O)c2c1nc(C)cc2
InChI:
InChI=1S/C18H23N3O4/c1-4-20-9-13(15(23)12-6-5-11(2)19-16(12)20)17(24)21-8-7-18(3,25)14(22)10-21/h5-6,9,14,22,25H,4,7-8,10H2,1-3H3/t14-,18+/m0/s1
InChIKey:
FLPDQTWXWDZGBD-KBXCAEBGSA-N

Cite this record

CBID:510036 http://www.chembase.cn/molecule-510036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one
IUPAC Traditional name
3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
Synonyms
3-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-1-ethyl-7-methyl-1,8-naphthyridin-4(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40460913 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)
Acid pKa 13.466088  H Acceptors
H Donor LogD (pH = 5.5) -0.2791209 
LogD (pH = 7.4) -0.21407779  Log P -0.21318024 
Molar Refractivity 93.8997 cm3 Polarizability 35.28129 Å3
Polar Surface Area 93.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.03  LOG S -3.0 
Polar Surface Area 95.66 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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