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N-({1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
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ChemBase ID:
470412
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Molecular Formular:
C16H21N3O3S
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Molecular Mass:
335.42124
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Monoisotopic Mass:
335.13036255
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(CNS(=O)(=O)C)CC1
Canonical SMILES:
O=c1[nH]c2ccccc2cc1CN1CCC(C1)CNS(=O)(=O)C
InChI:
InChI=1S/C16H21N3O3S/c1-23(21,22)17-9-12-6-7-19(10-12)11-14-8-13-4-2-3-5-15(13)18-16(14)20/h2-5,8,12,17H,6-7,9-11H2,1H3,(H,18,20)
InChIKey:
PZQKYRFBIILUHN-UHFFFAOYSA-N
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Cite this record
CBID:470412 http://www.chembase.cn/molecule-470412.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
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IUPAC Traditional name
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N-({1-[(2-oxo-1H-quinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
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Synonyms
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N-({1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
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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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11.293538
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.5330796
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LogD (pH = 7.4)
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-0.76267123
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Log P
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0.0033202304
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Molar Refractivity
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91.6826 cm3
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Polarizability
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35.165318 Å3
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Polar Surface Area
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78.51 Å2
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Rotatable Bonds
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4
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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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2
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Log P
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0.89
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LOG S
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-2.41
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Polar Surface Area
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82.27 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent