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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
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ChemBase ID:
470644
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Molecular Formular:
C28H38N2O3
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Molecular Mass:
450.61292
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Monoisotopic Mass:
450.28824309
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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
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Cite this record
CBID:470644 http://www.chembase.cn/molecule-470644.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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N-[(2R*,3R*)-1'-(3,4-dimethylbenzyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.5074005
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.5891228
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LogD (pH = 7.4)
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3.3483531
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Log P
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4.421262
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Molar Refractivity
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133.4287 cm3
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Polarizability
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51.895054 Å3
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Polar Surface Area
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50.8 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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4.41
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LOG S
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-5.17
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Polar Surface Area
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50.8 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent