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N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
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ChemBase ID:
321134
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Molecular Formular:
C27H34N2O3S
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Molecular Mass:
466.63546
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Monoisotopic Mass:
466.22901396
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SMILES and InChIs
SMILES:
C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)C/C=C/c1ccc(cc1)OC
Canonical SMILES:
CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)C/C=C/c1ccc(cc1)OC
InChI:
InChI=1S/C27H34N2O3S/c1-31-21-12-10-20(11-13-21)7-6-16-29-17-14-27(15-18-29)23-9-5-4-8-22(23)25(26(27)32-2)28-24(30)19-33-3/h4-13,25-26H,14-19H2,1-3H3,(H,28,30)/b7-6+/t25-,26+/m1/s1
InChIKey:
FABDTLIPQGWGIB-LDRTVPIVSA-N
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Cite this record
CBID:321134 http://www.chembase.cn/molecule-321134.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
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IUPAC Traditional name
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N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
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Synonyms
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N-{(2R*,3R*)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide
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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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13.263748
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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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0.75242114
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LogD (pH = 7.4)
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2.4447708
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Log P
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3.8066776
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Molar Refractivity
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136.9379 cm3
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Polarizability
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53.0881 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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3.79
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LOG S
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-5.27
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Polar Surface Area
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50.8 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent