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[3-(furan-3-carbonyl)-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

ChemBase ID: 360120
Molecular Formular: C21H27N3O3
Molecular Mass: 369.45738
Monoisotopic Mass: 369.20524174
SMILES and InChIs

SMILES:
N1(C(=O)c2cocc2)CC(C2(CC1)CCN(Cc1ncccc1)CC2)CO
Canonical SMILES:
OCC1CN(CCC21CCN(CC2)Cc1ccccn1)C(=O)c1cocc1
InChI:
InChI=1S/C21H27N3O3/c25-15-18-13-24(20(26)17-4-12-27-16-17)11-7-21(18)5-9-23(10-6-21)14-19-3-1-2-8-22-19/h1-4,8,12,16,18,25H,5-7,9-11,13-15H2
InChIKey:
CAFUXDXBRUSHCF-UHFFFAOYSA-N

Cite this record

CBID:360120 http://www.chembase.cn/molecule-360120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(furan-3-carbonyl)-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
IUPAC Traditional name
[3-(furan-3-carbonyl)-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
Synonyms
[3-(3-furoyl)-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

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 15.412891  H Acceptors
H Donor LogD (pH = 5.5) -1.9265505 
LogD (pH = 7.4) -0.15224242  Log P 0.6501433 
Molar Refractivity 103.3688 cm3 Polarizability 39.675888 Å3
Polar Surface Area 69.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.02  LOG S -1.89 
Polar Surface Area 69.81 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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