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6-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

ChemBase ID: 865487
Molecular Formular: C26H33N5O3
Molecular Mass: 463.57192
Monoisotopic Mass: 463.25833994
SMILES and InChIs

SMILES:
C1(C2(C1)CCN(C(=O)C1=NNC(=O)CC1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
Canonical SMILES:
O=C1CCC(=NN1)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1
InChI:
InChI=1S/C26H33N5O3/c32-23-9-8-22(27-28-23)25(34)30-13-10-26(11-14-30)19-21(26)24(33)31-17-15-29(16-18-31)12-4-7-20-5-2-1-3-6-20/h1-7,21H,8-19H2,(H,28,32)/b7-4+
InChIKey:
VHBKOUDQBAIJSD-QPJJXVBHSA-N

Cite this record

CBID:865487 http://www.chembase.cn/molecule-865487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
IUPAC Traditional name
6-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-4,5-dihydro-2H-pyridazin-3-one
Synonyms
6-{[1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]oct-6-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66686304 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 11.642301  H Acceptors
H Donor LogD (pH = 5.5) 0.15375064 
LogD (pH = 7.4) 1.1442873  Log P 1.1960729 
Molar Refractivity 130.9782 cm3 Polarizability 49.964798 Å3
Polar Surface Area 85.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.72  LOG S -3.75 
Polar Surface Area 85.32 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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