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1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
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ChemBase ID:
489602
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Molecular Formular:
C16H25N3O2
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Molecular Mass:
291.3886
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Monoisotopic Mass:
291.19467706
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SMILES and InChIs
SMILES:
N1(C(=O)C(=O)c2n(ccc2)C)C[C@H]([C@@H](C1)CCC)N(C)C
Canonical SMILES:
CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)C(=O)c1cccn1C
InChI:
InChI=1S/C16H25N3O2/c1-5-7-12-10-19(11-14(12)17(2)3)16(21)15(20)13-8-6-9-18(13)4/h6,8-9,12,14H,5,7,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKey:
YZMBGEUDTKBEBD-TZMCWYRMSA-N
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Cite this record
CBID:489602 http://www.chembase.cn/molecule-489602.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
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IUPAC Traditional name
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1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
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Synonyms
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2-[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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-1.0772814
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LogD (pH = 7.4)
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0.69049364
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Log P
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1.6897656
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Molar Refractivity
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83.6084 cm3
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Polarizability
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32.114265 Å3
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Polar Surface Area
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45.55 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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3
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H Donor
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0
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Log P
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0.19
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LOG S
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-2.8
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Polar Surface Area
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45.55 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent