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(4aS,8aR)-1-(2-aminoethyl)-6-(2,5-dimethylfuran-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
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ChemBase ID:
470042
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Molecular Formular:
C17H25N3O3
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Molecular Mass:
319.3987
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Monoisotopic Mass:
319.18959168
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SMILES and InChIs
SMILES:
c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)c(oc(c1)C)C
Canonical SMILES:
NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(oc1C)C
InChI:
InChI=1S/C17H25N3O3/c1-11-9-14(12(2)23-11)17(22)19-7-5-15-13(10-19)3-4-16(21)20(15)8-6-18/h9,13,15H,3-8,10,18H2,1-2H3/t13-,15+/m0/s1
InChIKey:
JAWUCBVAANSQHU-DZGCQCFKSA-N
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Cite this record
CBID:470042 http://www.chembase.cn/molecule-470042.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,8aR)-1-(2-aminoethyl)-6-(2,5-dimethylfuran-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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(4aS,8aR)-1-(2-aminoethyl)-6-(2,5-dimethylfuran-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
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Synonyms
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(4aS*,8aR*)-1-(2-aminoethyl)-6-(2,5-dimethyl-3-furoyl)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)
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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-3.401309
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LogD (pH = 7.4)
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-2.201375
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Log P
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-0.4611121
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Molar Refractivity
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88.0548 cm3
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Polarizability
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33.28864 Å3
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Polar Surface Area
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79.78 Å2
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Rotatable Bonds
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3
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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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0.68
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LOG S
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-2.11
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Polar Surface Area
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79.78 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent