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N-[(2R,3R)-1'-[(3-acetylphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
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ChemBase ID:
360107
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Molecular Formular:
C28H30N2O4
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Molecular Mass:
458.5488
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Monoisotopic Mass:
458.22055745
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SMILES and InChIs
SMILES:
C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1cc(C(=O)C)ccc1)CC2
Canonical SMILES:
CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1cccc(c1)C(=O)C)cccc2
InChI:
InChI=1S/C28H30N2O4/c1-19(31)21-8-5-7-20(17-21)18-30-14-12-28(13-15-30)23-10-4-3-9-22(23)25(26(28)33-2)29-27(32)24-11-6-16-34-24/h3-11,16-17,25-26H,12-15,18H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
InChIKey:
TVHSXSABSTZPQC-FTJBHMTQSA-N
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Cite this record
CBID:360107 http://www.chembase.cn/molecule-360107.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R)-1'-[(3-acetylphenyl)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'-[(3-acetylphenyl)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'-(3-acetylbenzyl)-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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12.188444
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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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0.62898856
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LogD (pH = 7.4)
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2.4020898
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Log P
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3.212927
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Molar Refractivity
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131.1401 cm3
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Polarizability
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50.279346 Å3
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Polar Surface Area
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71.78 Å2
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Rotatable Bonds
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6
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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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1
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Log P
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3.14
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LOG S
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-5.22
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Polar Surface Area
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71.78 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent