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3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(5-hydroxyadamantan-2-yl)propanamide
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ChemBase ID:
321229
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Molecular Formular:
C25H33FN2O4
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Molecular Mass:
444.5389232
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Monoisotopic Mass:
444.24243577
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SMILES and InChIs
SMILES:
C1(C2CC3(CC1CC(C2)C3)O)NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
Canonical SMILES:
COc1cc(ccc1F)CC1(CCC(=O)NC2C3CC4CC2CC(C3)(C4)O)CCC(=O)N1
InChI:
InChI=1S/C25H33FN2O4/c1-32-20-10-15(2-3-19(20)26)11-24(7-5-22(30)28-24)6-4-21(29)27-23-17-8-16-9-18(23)14-25(31,12-16)13-17/h2-3,10,16-18,23,31H,4-9,11-14H2,1H3,(H,27,29)(H,28,30)
InChIKey:
VDALONAHNOXBOR-UHFFFAOYSA-N
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Cite this record
CBID:321229 http://www.chembase.cn/molecule-321229.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(5-hydroxyadamantan-2-yl)propanamide
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IUPAC Traditional name
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3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(5-hydroxyadamantan-2-yl)propanamide
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Synonyms
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3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(5-hydroxy-2-adamantyl)propanamide
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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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13.4995775
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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1.6830767
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LogD (pH = 7.4)
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1.6830772
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Log P
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1.6830776
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Molar Refractivity
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117.2551 cm3
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Polarizability
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45.822758 Å3
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Polar Surface Area
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87.66 Å2
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Rotatable Bonds
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7
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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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3
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Log P
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1.23
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LOG S
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-3.56
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Polar Surface Area
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87.66 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