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N-[(2R,3R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
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ChemBase ID:
320353
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Molecular Formular:
C27H33FN2O3S
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Molecular Mass:
484.6259232
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Monoisotopic Mass:
484.21959215
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SMILES and InChIs
SMILES:
C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(Cc1c(cc(cc1)OC)F)CC2
Canonical SMILES:
C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1ccc(cc1F)OC)cccc2
InChI:
InChI=1S/C27H33FN2O3S/c1-4-15-33-26-25(29-24(31)18-34-3)21-7-5-6-8-22(21)27(26)11-13-30(14-12-27)17-19-9-10-20(32-2)16-23(19)28/h4-10,16,25-26H,1,11-15,17-18H2,2-3H3,(H,29,31)/t25-,26+/m1/s1
InChIKey:
NRVVGIPHCFWNNO-FTJBHMTQSA-N
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Cite this record
CBID:320353 http://www.chembase.cn/molecule-320353.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-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)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-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-(allyloxy)-1'-(2-fluoro-4-methoxybenzyl)-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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12.794424
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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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1.3872184
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LogD (pH = 7.4)
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3.160585
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Log P
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4.0707135
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Molar Refractivity
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135.9984 cm3
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Polarizability
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52.654064 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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9
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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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4.43
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LOG S
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-5.08
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Polar Surface Area
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50.8 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent