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N-[(2R,3R)-1'-[(3,4-dimethylphenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

ChemBase ID: 470644
Molecular Formular: C28H38N2O3
Molecular Mass: 450.61292
Monoisotopic Mass: 450.28824309
SMILES and InChIs

SMILES:
C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1cc(c(cc1)C)C)CC2
Canonical SMILES:
COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(c(c1)C)C)cccc2
InChI:
InChI=1S/C28H38N2O3/c1-5-25(31)29-26-23-8-6-7-9-24(23)28(27(26)33-17-16-32-4)12-14-30(15-13-28)19-22-11-10-20(2)21(3)18-22/h6-11,18,26-27H,5,12-17,19H2,1-4H3,(H,29,31)/t26-,27+/m1/s1
InChIKey:
FYJFDSFHNJUFTH-SXOMAYOGSA-N

Cite this record

CBID:470644 http://www.chembase.cn/molecule-470644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R)-1'-[(3,4-dimethylphenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
IUPAC Traditional name
N-[(2R,3R)-1'-[(3,4-dimethylphenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
Synonyms
N-[(2R*,3R*)-1'-(3,4-dimethylbenzyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33989752 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.5074005  H Acceptors
H Donor LogD (pH = 5.5) 1.5891228 
LogD (pH = 7.4) 3.3483531  Log P 4.421262 
Molar Refractivity 133.4287 cm3 Polarizability 51.895054 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.41  LOG S -5.17 
Polar Surface Area 50.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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