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7-[(2,3-dimethoxyphenyl)methyl]-2-(ethanesulfonyl)-2,7-diazaspiro[4.5]decan-6-one

ChemBase ID: 320039
Molecular Formular: C19H28N2O5S
Molecular Mass: 396.50102
Monoisotopic Mass: 396.17189301
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CC2(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CC1)CC
Canonical SMILES:
COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)CC
InChI:
InChI=1S/C19H28N2O5S/c1-4-27(23,24)21-12-10-19(14-21)9-6-11-20(18(19)22)13-15-7-5-8-16(25-2)17(15)26-3/h5,7-8H,4,6,9-14H2,1-3H3
InChIKey:
KRKGUQLHOOGLAT-UHFFFAOYSA-N

Cite this record

CBID:320039 http://www.chembase.cn/molecule-320039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[(2,3-dimethoxyphenyl)methyl]-2-(ethanesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
IUPAC Traditional name
7-[(2,3-dimethoxyphenyl)methyl]-2-(ethanesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
Synonyms
7-(2,3-dimethoxybenzyl)-2-(ethylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one

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) 0.78213924  LogD (pH = 7.4) 0.7821394 
Log P 0.7821394  Molar Refractivity 102.8846 cm3
Polarizability 40.73355 Å3 Polar Surface Area 76.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.81  LOG S -3.64 
Polar Surface Area 76.15 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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