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(4aS,8aR)-6-(isoquinoline-5-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

ChemBase ID: 450235
Molecular Formular: C22H27N3O3
Molecular Mass: 381.46808
Monoisotopic Mass: 381.20524174
SMILES and InChIs

SMILES:
N1(C(=O)c2c3c(cncc3)ccc2)C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
Canonical SMILES:
COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc2c1ccnc2
InChI:
InChI=1S/C22H27N3O3/c1-28-13-3-11-25-20-9-12-24(15-17(20)6-7-21(25)26)22(27)19-5-2-4-16-14-23-10-8-18(16)19/h2,4-5,8,10,14,17,20H,3,6-7,9,11-13,15H2,1H3/t17-,20+/m0/s1
InChIKey:
GNWLPFQUJGKJIM-FXAWDEMLSA-N

Cite this record

CBID:450235 http://www.chembase.cn/molecule-450235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,8aR)-6-(isoquinoline-5-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
(4aS,8aR)-6-(isoquinoline-5-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
Synonyms
(4aS*,8aR*)-6-(isoquinolin-5-ylcarbonyl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.56618154  LogD (pH = 7.4) 0.5810978 
Log P 0.5812921  Molar Refractivity 107.4944 cm3
Polarizability 42.31186 Å3 Polar Surface Area 62.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.5  LOG S -2.41 
Polar Surface Area 62.74 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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