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1-[1-(6-{2-azaspiro[4.4]nonan-2-yl}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one

ChemBase ID: 420203
Molecular Formular: C24H35N3O2
Molecular Mass: 397.5536
Monoisotopic Mass: 397.27292738
SMILES and InChIs

SMILES:
N1(C(=O)c2cnc(N3CC4(CC3)CCCC4)cc2)CC(C(=O)CC(C)C)CCC1
Canonical SMILES:
CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCC2(C1)CCCC2)C
InChI:
InChI=1S/C24H35N3O2/c1-18(2)14-21(28)20-6-5-12-26(16-20)23(29)19-7-8-22(25-15-19)27-13-11-24(17-27)9-3-4-10-24/h7-8,15,18,20H,3-6,9-14,16-17H2,1-2H3
InChIKey:
KGRUUKNDLFGSGL-UHFFFAOYSA-N

Cite this record

CBID:420203 http://www.chembase.cn/molecule-420203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(6-{2-azaspiro[4.4]nonan-2-yl}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
IUPAC Traditional name
1-[1-(6-{2-azaspiro[4.4]nonan-2-yl}pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
Synonyms
1-(1-{[6-(2-azaspiro[4.4]non-2-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.919308  H Acceptors
H Donor LogD (pH = 5.5) 4.2346406 
LogD (pH = 7.4) 4.3198066  Log P 4.321017 
Molar Refractivity 116.881 cm3 Polarizability 44.435493 Å3
Polar Surface Area 53.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.43  LOG S -5.03 
Polar Surface Area 53.51 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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