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(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxyacetyl)-decahydro-1,6-naphthyridin-2-one

ChemBase ID: 470065
Molecular Formular: C16H24N4O3
Molecular Mass: 320.38676
Monoisotopic Mass: 320.18484065
SMILES and InChIs

SMILES:
N1([C@H]2[C@H](CN(C(=O)COC)CC2)CCC1=O)CCc1nc[nH]c1
Canonical SMILES:
COCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
InChI:
InChI=1S/C16H24N4O3/c1-23-10-16(22)19-6-5-14-12(9-19)2-3-15(21)20(14)7-4-13-8-17-11-18-13/h8,11-12,14H,2-7,9-10H2,1H3,(H,17,18)/t12-,14+/m0/s1
InChIKey:
SLLJIULLLCIPDK-GXTWGEPZSA-N

Cite this record

CBID:470065 http://www.chembase.cn/molecule-470065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxyacetyl)-decahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxyacetyl)-hexahydro-3H-1,6-naphthyridin-2-one
Synonyms
(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxyacetyl)octahydro-1,6-naphthyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33890068 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 13.101815  H Acceptors
H Donor LogD (pH = 5.5) -2.0963237 
LogD (pH = 7.4) -1.3593102  Log P -1.3073047 
Molar Refractivity 84.8197 cm3 Polarizability 32.787945 Å3
Polar Surface Area 78.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.52  LOG S -2.4 
Polar Surface Area 78.53 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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