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1-(cyclopropylmethyl)-4'-(2,2-dimethylpropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

ChemBase ID: 460131
Molecular Formular: C21H31N3O
Molecular Mass: 341.49034
Monoisotopic Mass: 341.24671263
SMILES and InChIs

SMILES:
N1(C(=O)C2(Nc3c1cccc3)CCN(CC1CC1)CC2)CC(C)(C)C
Canonical SMILES:
O=C1N(CC(C)(C)C)c2ccccc2NC21CCN(CC2)CC1CC1
InChI:
InChI=1S/C21H31N3O/c1-20(2,3)15-24-18-7-5-4-6-17(18)22-21(19(24)25)10-12-23(13-11-21)14-16-8-9-16/h4-7,16,22H,8-15H2,1-3H3
InChIKey:
HSROPEMNESUPSP-UHFFFAOYSA-N

Cite this record

CBID:460131 http://www.chembase.cn/molecule-460131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(cyclopropylmethyl)-4'-(2,2-dimethylpropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
IUPAC Traditional name
1-(cyclopropylmethyl)-4'-(2,2-dimethylpropyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
Synonyms
1-(cyclopropylmethyl)-4'-(2,2-dimethylpropyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32289212 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 12.908958  H Acceptors
H Donor LogD (pH = 5.5) -0.35426474 
LogD (pH = 7.4) 1.1735119  Log P 2.906964 
Molar Refractivity 103.2468 cm3 Polarizability 39.63571 Å3
Polar Surface Area 35.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.43  LOG S -4.62 
Polar Surface Area 35.58 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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