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2-methoxy-N-[(2R,3R)-2-methoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
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ChemBase ID:
320204
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Molecular Formular:
C28H30N4O4
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Molecular Mass:
486.5622
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Monoisotopic Mass:
486.22670546
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SMILES and InChIs
SMILES:
C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1ncc(nc1)C)CC2
Canonical SMILES:
CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)c1cnc(cn1)C)cccc2
InChI:
InChI=1S/C28H30N4O4/c1-18-16-30-22(17-29-18)27(34)32-14-12-28(13-15-32)21-10-6-4-8-19(21)24(25(28)36-3)31-26(33)20-9-5-7-11-23(20)35-2/h4-11,16-17,24-25H,12-15H2,1-3H3,(H,31,33)/t24-,25+/m1/s1
InChIKey:
QBISAKQXTRBRFY-RPBOFIJWSA-N
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Cite this record
CBID:320204 http://www.chembase.cn/molecule-320204.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methoxy-N-[(2R,3R)-2-methoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
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IUPAC Traditional name
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2-methoxy-N-[(2R,3R)-2-methoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
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Synonyms
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2-methoxy-N-{(2R*,3R*)-2-methoxy-1'-[(5-methyl-2-pyrazinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}benzamide
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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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14.1784315
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.8758315
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LogD (pH = 7.4)
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1.8758329
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Log P
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1.8758329
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Molar Refractivity
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135.0444 cm3
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Polarizability
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51.65461 Å3
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Polar Surface Area
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93.65 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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1
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Log P
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1.73
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LOG S
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-5.87
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Polar Surface Area
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93.65 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