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[(4aS,8aR)-6-{[4-(3-methylphenyl)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
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ChemBase ID:
510089
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Molecular Formular:
C23H30N2O
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Molecular Mass:
350.4971
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Monoisotopic Mass:
350.23581359
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SMILES and InChIs
SMILES:
[C@]12(CN(CC[C@H]1NCCC2)Cc1ccc(c2cc(ccc2)C)cc1)CO
Canonical SMILES:
OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(cc1)c1cccc(c1)C
InChI:
InChI=1S/C23H30N2O/c1-18-4-2-5-21(14-18)20-8-6-19(7-9-20)15-25-13-10-22-23(16-25,17-26)11-3-12-24-22/h2,4-9,14,22,24,26H,3,10-13,15-17H2,1H3/t22-,23-/m1/s1
InChIKey:
JGLAJLYTPCOTQP-DHIUTWEWSA-N
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Cite this record
CBID:510089 http://www.chembase.cn/molecule-510089.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(4aS,8aR)-6-{[4-(3-methylphenyl)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
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IUPAC Traditional name
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[(4aS,8aR)-6-{[4-(3-methylphenyl)phenyl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
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Synonyms
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[(4aS*,8aR*)-6-[(3'-methyl-4-biphenylyl)methyl]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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15.023995
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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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-1.7789543
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LogD (pH = 7.4)
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0.5218147
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Log P
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3.3809874
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Molar Refractivity
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108.3379 cm3
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Polarizability
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43.781788 Å3
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Polar Surface Area
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35.5 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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3
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H Donor
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2
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Log P
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3.73
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LOG S
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-3.93
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Polar Surface Area
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35.5 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