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2-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-1,2-dihydrophthalazin-1-one

ChemBase ID: 470493
Molecular Formular: C20H28N4O
Molecular Mass: 340.46252
Monoisotopic Mass: 340.22631154
SMILES and InChIs

SMILES:
c1(=O)n(ncc2c1cccc2)CCNC1CCC2(CC1)CCNCC2
Canonical SMILES:
O=c1n(CCNC2CCC3(CC2)CCNCC3)ncc2c1cccc2
InChI:
InChI=1S/C20H28N4O/c25-19-18-4-2-1-3-16(18)15-23-24(19)14-13-22-17-5-7-20(8-6-17)9-11-21-12-10-20/h1-4,15,17,21-22H,5-14H2
InChIKey:
JBJGBARENOQPPE-UHFFFAOYSA-N

Cite this record

CBID:470493 http://www.chembase.cn/molecule-470493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-1,2-dihydrophthalazin-1-one
IUPAC Traditional name
2-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)phthalazin-1-one
Synonyms
2-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]phthalazin-1(2H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -4.3119574  LogD (pH = 7.4) -2.7635527 
Log P 2.095554  Molar Refractivity 101.0667 cm3
Polarizability 38.68346 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.95  LOG S -3.35 
Polar Surface Area 58.95 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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