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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

ChemBase ID: 341187
Molecular Formular: C31H34N2O4
Molecular Mass: 498.61266
Monoisotopic Mass: 498.25185758
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

Cite this record

CBID:341187 http://www.chembase.cn/molecule-341187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13984790 external link Add to cart
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 12.235306  H Acceptors
H Donor LogD (pH = 5.5) 1.2266968 
LogD (pH = 7.4) 2.9859042  Log P 4.0589256 
Molar Refractivity 142.2421 cm3 Polarizability 55.2648 Å3
Polar Surface Area 74.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.22  LOG S -7.13 
Polar Surface Area 74.94 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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