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(4aS,8aR)-6-[(4-fluoro-2-methylphenyl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

ChemBase ID: 460040
Molecular Formular: C23H28FN3O
Molecular Mass: 381.4863232
Monoisotopic Mass: 381.22164075
SMILES and InChIs

SMILES:
N1([C@H]2[C@H](CN(Cc3c(cc(cc3)F)C)CC2)CCC1=O)CCc1ncccc1
Canonical SMILES:
Fc1ccc(c(c1)C)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
InChI:
InChI=1S/C23H28FN3O/c1-17-14-20(24)7-5-18(17)15-26-12-10-22-19(16-26)6-8-23(28)27(22)13-9-21-4-2-3-11-25-21/h2-5,7,11,14,19,22H,6,8-10,12-13,15-16H2,1H3/t19-,22+/m0/s1
InChIKey:
VSLVBHBGALXXBS-SIKLNZKXSA-N

Cite this record

CBID:460040 http://www.chembase.cn/molecule-460040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,8aR)-6-[(4-fluoro-2-methylphenyl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
(4aS,8aR)-6-[(4-fluoro-2-methylphenyl)methyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
Synonyms
(4aS*,8aR*)-6-(4-fluoro-2-methylbenzyl)-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32274033 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)
LogD (pH = 5.5) -0.109603494  LogD (pH = 7.4) 1.6540415 
Log P 2.9213166  Molar Refractivity 108.8536 cm3
Polarizability 41.96808 Å3 Polar Surface Area 36.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.06  LOG S -3.29 
Polar Surface Area 36.44 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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