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9-[(2-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

ChemBase ID: 370377
Molecular Formular: C23H28FN3O2
Molecular Mass: 397.4857232
Monoisotopic Mass: 397.21655537
SMILES and InChIs

SMILES:
N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)OC)F)CC2)Cc1ccncc1
Canonical SMILES:
COc1ccc(c(c1)F)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
InChI:
InChI=1S/C23H28FN3O2/c1-29-20-3-2-19(21(24)14-20)16-26-12-8-23(9-13-26)7-4-22(28)27(17-23)15-18-5-10-25-11-6-18/h2-3,5-6,10-11,14H,4,7-9,12-13,15-17H2,1H3
InChIKey:
XKXFTVWZRLWERW-UHFFFAOYSA-N

Cite this record

CBID:370377 http://www.chembase.cn/molecule-370377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(2-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
9-[(2-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
Synonyms
9-(2-fluoro-4-methoxybenzyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.21634652  LogD (pH = 7.4) 1.6462774 
Log P 2.2910173  Molar Refractivity 110.8981 cm3
Polarizability 42.72429 Å3 Polar Surface Area 45.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.12  LOG S -2.61 
Polar Surface Area 45.67 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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