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1-(2-methoxyethyl)-3-(2-phenylethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

ChemBase ID: 370197
Molecular Formular: C29H38N4O3
Molecular Mass: 490.63702
Monoisotopic Mass: 490.2943911
SMILES and InChIs

SMILES:
N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CCOC)CCc1ccccc1
Canonical SMILES:
COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)CCc1ccccc1
InChI:
InChI=1S/C29H38N4O3/c1-36-22-21-33-28(35)32(18-13-24-7-3-2-4-8-24)27(34)29(33)14-19-30(20-15-29)23-25-9-11-26(12-10-25)31-16-5-6-17-31/h2-4,7-12H,5-6,13-23H2,1H3
InChIKey:
KOSCDAVWTWHAIZ-UHFFFAOYSA-N

Cite this record

CBID:370197 http://www.chembase.cn/molecule-370197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyethyl)-3-(2-phenylethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
IUPAC Traditional name
1-(2-methoxyethyl)-3-(2-phenylethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
Synonyms
1-(2-methoxyethyl)-3-(2-phenylethyl)-8-[4-(1-pyrrolidinyl)benzyl]-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)
H Acceptors H Donor
LogD (pH = 5.5) 0.341933  LogD (pH = 7.4) 2.0400043 
Log P 3.4565582  Molar Refractivity 143.3237 cm3
Polarizability 54.815086 Å3 Polar Surface Area 56.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.0  LOG S -5.07 
Polar Surface Area 56.33 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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