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3,7-dimethyl-11-(2,4,5-trimethoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecane

ChemBase ID: 320277
Molecular Formular: C21H33N3O4
Molecular Mass: 391.50442
Monoisotopic Mass: 391.24710655
SMILES and InChIs

SMILES:
c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)c(cc(c(c1)OC)OC)OC
Canonical SMILES:
COc1cc(OC)c(cc1C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)OC
InChI:
InChI=1S/C21H33N3O4/c1-22-11-7-21(8-12-22)15-24(10-6-9-23(21)2)20(25)16-13-18(27-4)19(28-5)14-17(16)26-3/h13-14H,6-12,15H2,1-5H3
InChIKey:
YHVPYEHLWGLBHT-UHFFFAOYSA-N

Cite this record

CBID:320277 http://www.chembase.cn/molecule-320277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dimethyl-11-(2,4,5-trimethoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecane
IUPAC Traditional name
3,7-dimethyl-11-(2,4,5-trimethoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecane
Synonyms
3,7-dimethyl-11-(2,4,5-trimethoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecane

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) -3.8301678  LogD (pH = 7.4) -1.177786 
Log P 0.6558786  Molar Refractivity 110.5756 cm3
Polarizability 42.57636 Å3 Polar Surface Area 54.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.88  LOG S -4.51 
Polar Surface Area 54.48 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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