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N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

ChemBase ID: 370035
Molecular Formular: C27H34N2O3S
Molecular Mass: 466.63546
Monoisotopic Mass: 466.22901396
SMILES and InChIs

SMILES:
C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(C/C(=C/c1occc1)/C)CC2
Canonical SMILES:
C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)C/C(=C/c1ccco1)/C)cccc2
InChI:
InChI=1S/C27H34N2O3S/c1-4-15-32-26-25(28-24(30)19-33-3)22-9-5-6-10-23(22)27(26)11-13-29(14-12-27)18-20(2)17-21-8-7-16-31-21/h4-10,16-17,25-26H,1,11-15,18-19H2,2-3H3,(H,28,30)/b20-17+/t25-,26+/m1/s1
InChIKey:
ZVDZXDWPUUYWRR-WTFCABQNSA-N

Cite this record

CBID:370035 http://www.chembase.cn/molecule-370035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-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'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-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'-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18210420 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 13.2471075  H Acceptors
H Donor LogD (pH = 5.5) 1.0389237 
LogD (pH = 7.4) 2.7681296  Log P 3.9992065 
Molar Refractivity 136.3103 cm3 Polarizability 52.71755 Å3
Polar Surface Area 54.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.22  LOG S -5.59 
Polar Surface Area 54.71 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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