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N-[(2R,3R)-1'-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
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ChemBase ID:
341187
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Molecular Formular:
C31H34N2O4
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Molecular Mass:
498.61266
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Monoisotopic Mass:
498.25185758
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SMILES and InChIs
SMILES:
C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1
Canonical SMILES:
CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc(cc1)C#CC(O)(C)C)cccc2
InChI:
InChI=1S/C31H34N2O4/c1-30(2,35)15-14-22-10-12-23(13-11-22)21-33-18-16-31(17-19-33)25-8-5-4-7-24(25)27(28(31)36-3)32-29(34)26-9-6-20-37-26/h4-13,20,27-28,35H,16-19,21H2,1-3H3,(H,32,34)/t27-,28+/m1/s1
InChIKey:
PFJIDXRCUNAXKT-IZLXSDGUSA-N
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Cite this record
CBID:341187 http://www.chembase.cn/molecule-341187.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R)-1'-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
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IUPAC Traditional name
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N-[(2R,3R)-1'-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
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Synonyms
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N-{(2R*,3R*)-1'-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-furamide
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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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12.235306
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.2266968
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LogD (pH = 7.4)
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2.9859042
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Log P
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4.0589256
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Molar Refractivity
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142.2421 cm3
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Polarizability
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55.2648 Å3
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Polar Surface Area
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74.94 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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H Acceptors
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5
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H Donor
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2
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Log P
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3.22
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LOG S
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-7.13
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Polar Surface Area
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74.94 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