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(2R,3R)-3-methoxy-1'-(3-phenoxypropyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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ChemBase ID:
370877
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Molecular Formular:
C23H29NO3
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Molecular Mass:
367.48126
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Monoisotopic Mass:
367.21474379
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SMILES and InChIs
SMILES:
C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(CC2)CCCOc1ccccc1
Canonical SMILES:
CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CCCOc1ccccc1
InChI:
InChI=1S/C23H29NO3/c1-26-21-19-10-5-6-11-20(19)23(22(21)25)12-15-24(16-13-23)14-7-17-27-18-8-3-2-4-9-18/h2-6,8-11,21-22,25H,7,12-17H2,1H3/t21-,22+/m1/s1
InChIKey:
BFPWQHNZTHULKV-YADHBBJMSA-N
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Cite this record
CBID:370877 http://www.chembase.cn/molecule-370877.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R)-3-methoxy-1'-(3-phenoxypropyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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IUPAC Traditional name
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(2R,3R)-3-methoxy-1'-(3-phenoxypropyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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Synonyms
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(2R*,3R*)-3-methoxy-1'-(3-phenoxypropyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol
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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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13.515035
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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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-0.06157158
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LogD (pH = 7.4)
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1.6229806
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Log P
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3.00843
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Molar Refractivity
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107.3796 cm3
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Polarizability
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42.158886 Å3
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Polar Surface Area
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41.93 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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4
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H Donor
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1
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Log P
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3.21
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LOG S
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-3.61
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Polar Surface Area
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41.93 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