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[(4aS,8aR)-6-(5-methyl-2-phenylfuran-3-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
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ChemBase ID:
420094
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Molecular Formular:
C21H26N2O3
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Molecular Mass:
354.44274
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Monoisotopic Mass:
354.1943427
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SMILES and InChIs
SMILES:
c1(c(oc(c1)C)c1ccccc1)C(=O)N1C[C@@]2([C@@H](CC1)NCCC2)CO
Canonical SMILES:
OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cc(oc1c1ccccc1)C
InChI:
InChI=1S/C21H26N2O3/c1-15-12-17(19(26-15)16-6-3-2-4-7-16)20(25)23-11-8-18-21(13-23,14-24)9-5-10-22-18/h2-4,6-7,12,18,22,24H,5,8-11,13-14H2,1H3/t18-,21-/m1/s1
InChIKey:
SULMCTPTQAPSOB-WIYYLYMNSA-N
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Cite this record
CBID:420094 http://www.chembase.cn/molecule-420094.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(4aS,8aR)-6-(5-methyl-2-phenylfuran-3-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
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IUPAC Traditional name
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[(4aS,8aR)-6-(5-methyl-2-phenylfuran-3-carbonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
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Synonyms
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[(4aS*,8aR*)-6-(5-methyl-2-phenyl-3-furoyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol
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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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15.02317
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-1.718014
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LogD (pH = 7.4)
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-0.8216386
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Log P
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1.4839696
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Molar Refractivity
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101.1664 cm3
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Polarizability
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40.0122 Å3
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Polar Surface Area
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65.71 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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2
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Log P
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2.07
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LOG S
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-3.55
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Polar Surface Area
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65.71 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