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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

ChemBase ID: 320353
Molecular Formular: C27H33FN2O3S
Molecular Mass: 484.6259232
Monoisotopic Mass: 484.21959215
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

Cite this record

CBID:320353 http://www.chembase.cn/molecule-320353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
N-[(2R*,3R*)-2-(allyloxy)-1'-(2-fluoro-4-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 12.794424  H Acceptors
H Donor LogD (pH = 5.5) 1.3872184 
LogD (pH = 7.4) 3.160585  Log P 4.0707135 
Molar Refractivity 135.9984 cm3 Polarizability 52.654064 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.43  LOG S -5.08 
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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INTERNET

INTERNET

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