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1-[(4aR,8aR)-4a-hydroxy-7-[(4-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

ChemBase ID: 341655
Molecular Formular: C15H24N4O2
Molecular Mass: 292.37666
Monoisotopic Mass: 292.18992603
SMILES and InChIs

SMILES:
[C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1nc(c[nH]1)C)O
Canonical SMILES:
CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1[nH]cc(n1)C)O
InChI:
InChI=1S/C15H24N4O2/c1-11-7-16-14(17-11)10-18-5-3-15(21)4-6-19(12(2)20)9-13(15)8-18/h7,13,21H,3-6,8-10H2,1-2H3,(H,16,17)/t13-,15-/m1/s1
InChIKey:
POASBTFMSJWQGJ-UKRRQHHQSA-N

Cite this record

CBID:341655 http://www.chembase.cn/molecule-341655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4aR,8aR)-4a-hydroxy-7-[(4-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
IUPAC Traditional name
1-[(4aR,8aR)-4a-hydroxy-7-[(4-methyl-1H-imidazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
Synonyms
(4aR*,8aR*)-2-acetyl-7-[(4-methyl-1H-imidazol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14049608 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.858671  H Acceptors
H Donor LogD (pH = 5.5) -2.994738 
LogD (pH = 7.4) -1.7451578  Log P -1.6296628 
Molar Refractivity 79.9666 cm3 Polarizability 31.078497 Å3
Polar Surface Area 72.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.81  LOG S -1.95 
Polar Surface Area 72.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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