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(4aS,8aR)-1-butyl-6-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

ChemBase ID: 341278
Molecular Formular: C17H24N4O3
Molecular Mass: 332.39746
Monoisotopic Mass: 332.18484065
SMILES and InChIs

SMILES:
N1(C(=O)c2n[nH]c(=O)cc2)C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
Canonical SMILES:
CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(=O)[nH]n1
InChI:
InChI=1S/C17H24N4O3/c1-2-3-9-21-14-8-10-20(11-12(14)4-7-16(21)23)17(24)13-5-6-15(22)19-18-13/h5-6,12,14H,2-4,7-11H2,1H3,(H,19,22)/t12-,14+/m0/s1
InChIKey:
HLSOQKIGXQEZDQ-GXTWGEPZSA-N

Cite this record

CBID:341278 http://www.chembase.cn/molecule-341278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,8aR)-1-butyl-6-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
(4aS,8aR)-1-butyl-6-(6-oxo-1H-pyridazine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
Synonyms
(4aS*,8aR*)-1-butyl-6-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13996970 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 9.696436  H Acceptors
H Donor LogD (pH = 5.5) 0.15224536 
LogD (pH = 7.4) 0.15033151  Log P 0.15227036 
Molar Refractivity 90.0839 cm3 Polarizability 34.018707 Å3
Polar Surface Area 82.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.08  LOG S -3.0 
Polar Surface Area 86.37 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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