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8-(5-amino-1H-pyrazole-3-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

ChemBase ID: 410356
Molecular Formular: C17H28N6O2
Molecular Mass: 348.44322
Monoisotopic Mass: 348.22737417
SMILES and InChIs

SMILES:
c1(cc([nH]n1)N)C(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
Canonical SMILES:
CN(CCN1CC2(CCCN(C2)C(=O)c2n[nH]c(c2)N)CCC1=O)C
InChI:
InChI=1S/C17H28N6O2/c1-21(2)8-9-22-11-17(6-4-15(22)24)5-3-7-23(12-17)16(25)13-10-14(18)20-19-13/h10H,3-9,11-12H2,1-2H3,(H3,18,19,20)
InChIKey:
XIYMYGQLUBWPMQ-UHFFFAOYSA-N

Cite this record

CBID:410356 http://www.chembase.cn/molecule-410356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(5-amino-1H-pyrazole-3-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
8-(5-amino-1H-pyrazole-3-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
Synonyms
8-[(5-amino-1H-pyrazol-3-yl)carbonyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 24387196 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Polar Surface Area 98.56 Å2 Rotatable Bonds
H Acceptors H Donor
Log P -1.49  LOG S -1.78 
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 10.667909  H Acceptors
H Donor LogD (pH = 5.5) -3.5739913 
LogD (pH = 7.4) -1.8188344  Log P -0.7192671 
Molar Refractivity 97.2261 cm3 Polarizability 36.372147 Å3
Polar Surface Area 98.56 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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