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N-(dicyclopropylmethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
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ChemBase ID:
322909
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Molecular Formular:
C22H29FN2O3
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Molecular Mass:
388.4756632
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Monoisotopic Mass:
388.21622102
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SMILES and InChIs
SMILES:
N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)NC(C2CC2)C2CC2)CCC1=O
Canonical SMILES:
COc1ccc(c(c1)CC1(CCC(=O)NC(C2CC2)C2CC2)CCC(=O)N1)F
InChI:
InChI=1S/C22H29FN2O3/c1-28-17-6-7-18(23)16(12-17)13-22(11-9-20(27)25-22)10-8-19(26)24-21(14-2-3-14)15-4-5-15/h6-7,12,14-15,21H,2-5,8-11,13H2,1H3,(H,24,26)(H,25,27)
InChIKey:
DMQFPBVJXKIEBW-UHFFFAOYSA-N
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Cite this record
CBID:322909 http://www.chembase.cn/molecule-322909.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(dicyclopropylmethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
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IUPAC Traditional name
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N-(dicyclopropylmethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
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Synonyms
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N-(dicyclopropylmethyl)-3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]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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13.606932
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.443403
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LogD (pH = 7.4)
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2.4434035
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Log P
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2.4434037
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Molar Refractivity
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103.677 cm3
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Polarizability
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40.387005 Å3
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Polar Surface Area
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67.43 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.58
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LOG S
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-2.91
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Polar Surface Area
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67.43 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent