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N-[(2R,3R)-2-methoxy-1'-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
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ChemBase ID:
360447
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Molecular Formular:
C25H29F3N2O2S
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Molecular Mass:
478.5701696
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Monoisotopic Mass:
478.19018384
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SMILES and InChIs
SMILES:
C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(C(F)(F)F)ccc1)CC2
Canonical SMILES:
CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C25H29F3N2O2S/c1-32-23-22(29-21(31)16-33-2)19-8-3-4-9-20(19)24(23)10-12-30(13-11-24)15-17-6-5-7-18(14-17)25(26,27)28/h3-9,14,22-23H,10-13,15-16H2,1-2H3,(H,29,31)/t22-,23+/m1/s1
InChIKey:
FIKCXEZTSIROCX-PKTZIBPZSA-N
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Cite this record
CBID:360447 http://www.chembase.cn/molecule-360447.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R)-2-methoxy-1'-{[3-(trifluoromethyl)phenyl]methyl}-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'-{[3-(trifluoromethyl)phenyl]methyl}-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'-[3-(trifluoromethyl)benzyl]-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)
Polarizability
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48.008247 Å3
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Polar Surface Area
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41.57 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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Acid pKa
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13.100968
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.5332904
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LogD (pH = 7.4)
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3.3060422
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Log P
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4.2322817
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Molar Refractivity
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126.1298 cm3
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Polar Surface Area
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41.57 Å2
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Rotatable Bonds
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4
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H Acceptors
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3
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H Donor
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1
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Log P
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4.34
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LOG S
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-5.89
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent