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N-[(2R,3R)-1'-(6-hydroxypyridine-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
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ChemBase ID:
398966
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Molecular Formular:
C28H29N3O5
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Molecular Mass:
487.54696
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Monoisotopic Mass:
487.21072104
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SMILES and InChIs
SMILES:
C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1cnc(cc1)O)CC2
Canonical SMILES:
CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)c1ccc(nc1)O)cccc2
InChI:
InChI=1S/C28H29N3O5/c1-35-22-10-6-4-8-20(22)26(33)30-24-19-7-3-5-9-21(19)28(25(24)36-2)13-15-31(16-14-28)27(34)18-11-12-23(32)29-17-18/h3-12,17,24-25H,13-16H2,1-2H3,(H,29,32)(H,30,33)/t24-,25+/m1/s1
InChIKey:
BWJXEKFDZRATIN-RPBOFIJWSA-N
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Cite this record
CBID:398966 http://www.chembase.cn/molecule-398966.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R)-1'-(6-hydroxypyridine-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
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IUPAC Traditional name
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N-[(2R,3R)-1'-(6-hydroxypyridine-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
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Synonyms
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N-{(2R*,3R*)-1'-[(6-hydroxy-3-pyridinyl)carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxybenzamide
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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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10.276378
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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2.8671606
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LogD (pH = 7.4)
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2.8666072
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Log P
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2.867177
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Molar Refractivity
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135.2762 cm3
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Polarizability
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51.388695 Å3
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Polar Surface Area
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100.99 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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2.56
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LOG S
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-5.87
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Polar Surface Area
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100.99 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent