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N-[(3S,4R)-1-(3,4-dimethoxybenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide
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ChemBase ID:
460042
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Molecular Formular:
C17H26N2O5S
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Molecular Mass:
370.46374
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Monoisotopic Mass:
370.15624294
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)NC(=O)C)c1cc(c(cc1)OC)OC
Canonical SMILES:
CCC[C@@H]1CN(C[C@H]1NC(=O)C)S(=O)(=O)c1ccc(c(c1)OC)OC
InChI:
InChI=1S/C17H26N2O5S/c1-5-6-13-10-19(11-15(13)18-12(2)20)25(21,22)14-7-8-16(23-3)17(9-14)24-4/h7-9,13,15H,5-6,10-11H2,1-4H3,(H,18,20)/t13-,15-/m1/s1
InChIKey:
BMOMOYJHDIIUPL-UKRRQHHQSA-N
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Cite this record
CBID:460042 http://www.chembase.cn/molecule-460042.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3S,4R)-1-(3,4-dimethoxybenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide
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IUPAC Traditional name
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N-[(3S,4R)-1-(3,4-dimethoxybenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide
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Synonyms
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N-{(3S*,4R*)-1-[(3,4-dimethoxyphenyl)sulfonyl]-4-propyl-3-pyrrolidinyl}acetamide
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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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14.751872
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.0498116
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LogD (pH = 7.4)
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1.0498117
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Log P
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1.0498117
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Molar Refractivity
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94.5143 cm3
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Polarizability
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37.75123 Å3
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Polar Surface Area
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84.94 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.73
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LOG S
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-4.23
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Polar Surface Area
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84.94 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