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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
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ChemBase ID:
510036
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Molecular Formular:
C18H23N3O4
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Molecular Mass:
345.39292
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Monoisotopic Mass:
345.16885623
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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
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Cite this record
CBID:510036 http://www.chembase.cn/molecule-510036.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
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Synonyms
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3-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-1-ethyl-7-methyl-1,8-naphthyridin-4(1H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
H Donor
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2
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Log P
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-0.03
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LOG S
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-3.0
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Polar Surface Area
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95.66 Å2
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Rotatable Bonds
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2
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H Acceptors
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5
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LogD (pH = 5.5)
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-0.2791209
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LogD (pH = 7.4)
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-0.21407779
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Log P
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-0.21318024
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Molar Refractivity
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93.8997 cm3
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Polarizability
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35.28129 Å3
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Polar Surface Area
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93.97 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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Acid pKa
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13.466088
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H Acceptors
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6
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H Donor
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent