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(4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
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ChemBase ID:
320455
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Molecular Formular:
C18H22N4O3
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Molecular Mass:
342.39228
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Monoisotopic Mass:
342.16919058
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SMILES and InChIs
SMILES:
N1([C@H]2[C@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CCc1nc[nH]c1
Canonical SMILES:
O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cocc1
InChI:
InChI=1S/C18H22N4O3/c23-17-2-1-13-10-21(18(24)14-5-8-25-11-14)6-4-16(13)22(17)7-3-15-9-19-12-20-15/h5,8-9,11-13,16H,1-4,6-7,10H2,(H,19,20)/t13-,16+/m0/s1
InChIKey:
OICNQBOVRRAQPE-XJKSGUPXSA-N
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Cite this record
CBID:320455 http://www.chembase.cn/molecule-320455.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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(4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
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Synonyms
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(4aS*,8aR*)-6-(3-furoyl)-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.101815
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.92778236
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LogD (pH = 7.4)
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-0.19076863
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Log P
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-0.13876322
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Molar Refractivity
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91.5502 cm3
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Polarizability
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34.66174 Å3
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Polar Surface Area
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82.44 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.15
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LOG S
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-3.13
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Polar Surface Area
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82.44 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent