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6-(3,4-difluorobenzoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

ChemBase ID: 398708
Molecular Formular: C22H23F2N3O2
Molecular Mass: 399.4337264
Monoisotopic Mass: 399.17583343
SMILES and InChIs

SMILES:
C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)c1cc(c(cc1)F)F)CC2
Canonical SMILES:
O=C(C1CC21CCN(CC2)C(=O)c1ccc(c(c1)F)F)NCc1cccc(n1)C
InChI:
InChI=1S/C22H23F2N3O2/c1-14-3-2-4-16(26-14)13-25-20(28)17-12-22(17)7-9-27(10-8-22)21(29)15-5-6-18(23)19(24)11-15/h2-6,11,17H,7-10,12-13H2,1H3,(H,25,28)
InChIKey:
XHXJCXKLFBPXGR-UHFFFAOYSA-N

Cite this record

CBID:398708 http://www.chembase.cn/molecule-398708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(3,4-difluorobenzoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
IUPAC Traditional name
6-(3,4-difluorobenzoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
Synonyms
6-(3,4-difluorobenzoyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 22545357 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 13.540956  H Acceptors
H Donor LogD (pH = 5.5) 1.8030653 
LogD (pH = 7.4) 1.888264  Log P 1.8894693 
Molar Refractivity 104.2099 cm3 Polarizability 39.337357 Å3
Polar Surface Area 62.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.05  LOG S -5.82 
Polar Surface Area 62.3 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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