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methyl 4-{[1-methyl-2,4-dioxo-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate

ChemBase ID: 370951
Molecular Formular: C25H29N3O4
Molecular Mass: 435.51546
Monoisotopic Mass: 435.21580642
SMILES and InChIs

SMILES:
N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C)CCc1ccccc1
Canonical SMILES:
COC(=O)c1ccc(cc1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
InChI:
InChI=1S/C25H29N3O4/c1-26-24(31)28(15-12-19-6-4-3-5-7-19)23(30)25(26)13-16-27(17-14-25)18-20-8-10-21(11-9-20)22(29)32-2/h3-11H,12-18H2,1-2H3
InChIKey:
WPJGFBREFQBCOO-UHFFFAOYSA-N

Cite this record

CBID:370951 http://www.chembase.cn/molecule-370951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-{[1-methyl-2,4-dioxo-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
IUPAC Traditional name
methyl 4-{[1-methyl-2,4-dioxo-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
Synonyms
methyl 4-{[1-methyl-2,4-dioxo-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}benzoate

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)
H Acceptors H Donor
LogD (pH = 5.5) 0.1811661  LogD (pH = 7.4) 1.9434652 
Log P 2.9931693  Molar Refractivity 122.3359 cm3
Polarizability 47.084114 Å3 Polar Surface Area 70.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.89  LOG S -4.59 
Polar Surface Area 70.16 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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