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3-(2-chlorophenyl)-1-(cyclopropylmethyl)-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

ChemBase ID: 323363
Molecular Formular: C22H25ClN2OS
Molecular Mass: 400.9647
Monoisotopic Mass: 400.13761211
SMILES and InChIs

SMILES:
n1(c(=O)c(cc2c1CCN(C2)C1CCSC1)c1c(Cl)cccc1)CC1CC1
Canonical SMILES:
Clc1ccccc1c1cc2CN(CCc2n(c1=O)CC1CC1)C1CSCC1
InChI:
InChI=1S/C22H25ClN2OS/c23-20-4-2-1-3-18(20)19-11-16-13-24(17-8-10-27-14-17)9-7-21(16)25(22(19)26)12-15-5-6-15/h1-4,11,15,17H,5-10,12-14H2
InChIKey:
GQOVAISJYTYTRB-UHFFFAOYSA-N

Cite this record

CBID:323363 http://www.chembase.cn/molecule-323363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chlorophenyl)-1-(cyclopropylmethyl)-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
3-(2-chlorophenyl)-1-(cyclopropylmethyl)-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
Synonyms
3-(2-chlorophenyl)-1-(cyclopropylmethyl)-6-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11425640 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.91431826  LogD (pH = 7.4) 2.672451 
Log P 3.335077  Molar Refractivity 115.633 cm3
Polarizability 44.129593 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.02  LOG S -5.07 
Polar Surface Area 25.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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