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8-[(3-hydroxyphenyl)methyl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

ChemBase ID: 370976
Molecular Formular: C26H27N3O3
Molecular Mass: 429.51088
Monoisotopic Mass: 429.20524174
SMILES and InChIs

SMILES:
N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)C)Cc1cc2c(cc1)cccc2
Canonical SMILES:
Oc1cccc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccc2c(c1)cccc2
InChI:
InChI=1S/C26H27N3O3/c1-27-25(32)29(18-20-9-10-21-6-2-3-7-22(21)15-20)24(31)26(27)11-13-28(14-12-26)17-19-5-4-8-23(30)16-19/h2-10,15-16,30H,11-14,17-18H2,1H3
InChIKey:
JDSQVGMBBZHNLU-UHFFFAOYSA-N

Cite this record

CBID:370976 http://www.chembase.cn/molecule-370976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[(3-hydroxyphenyl)methyl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
IUPAC Traditional name
8-[(3-hydroxyphenyl)methyl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
Synonyms
8-(3-hydroxybenzyl)-1-methyl-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.457454  H Acceptors
H Donor LogD (pH = 5.5) 0.7010231 
LogD (pH = 7.4) 2.4688563  Log P 3.1681635 
Molar Refractivity 123.9867 cm3 Polarizability 48.937653 Å3
Polar Surface Area 64.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.1  LOG S -4.97 
Polar Surface Area 64.09 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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