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{9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

ChemBase ID: 340418
Molecular Formular: C20H31N5OS
Molecular Mass: 389.55804
Monoisotopic Mass: 389.22493164
SMILES and InChIs

SMILES:
c1(c(nn(c1)C)C)CN1CCC2(C(CN(Cc3ncsc3)CC2)CO)CC1
Canonical SMILES:
OCC1CN(CCC21CCN(CC2)Cc1cn(nc1C)C)Cc1cscn1
InChI:
InChI=1S/C20H31N5OS/c1-16-17(9-23(2)22-16)10-24-6-3-20(4-7-24)5-8-25(11-18(20)13-26)12-19-14-27-15-21-19/h9,14-15,18,26H,3-8,10-13H2,1-2H3
InChIKey:
UDQQTKZMKRAQME-UHFFFAOYSA-N

Cite this record

CBID:340418 http://www.chembase.cn/molecule-340418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
IUPAC Traditional name
{9-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
Synonyms
[9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13871863 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 15.413726  H Acceptors
H Donor LogD (pH = 5.5) -4.2987976 
LogD (pH = 7.4) -0.9015406  Log P 0.5889976 
Molar Refractivity 121.3865 cm3 Polarizability 42.34009 Å3
Polar Surface Area 57.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.38  LOG S -0.71 
Polar Surface Area 57.42 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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