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(3S,4S)-4-(dimethylamino)-1-[3-(piperidine-1-carbonyl)benzenesulfonyl]pyrrolidin-3-ol
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ChemBase ID:
320743
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Molecular Formular:
C18H27N3O4S
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Molecular Mass:
381.48968
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Monoisotopic Mass:
381.17222736
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(C)C)c1cc(C(=O)N2CCCCC2)ccc1
Canonical SMILES:
CN([C@H]1CN(C[C@@H]1O)S(=O)(=O)c1cccc(c1)C(=O)N1CCCCC1)C
InChI:
InChI=1S/C18H27N3O4S/c1-19(2)16-12-21(13-17(16)22)26(24,25)15-8-6-7-14(11-15)18(23)20-9-4-3-5-10-20/h6-8,11,16-17,22H,3-5,9-10,12-13H2,1-2H3/t16-,17-/m0/s1
InChIKey:
NUDFNCGCQRGIQQ-IRXDYDNUSA-N
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Cite this record
CBID:320743 http://www.chembase.cn/molecule-320743.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4S)-4-(dimethylamino)-1-[3-(piperidine-1-carbonyl)benzenesulfonyl]pyrrolidin-3-ol
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IUPAC Traditional name
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(3S,4S)-4-(dimethylamino)-1-[3-(piperidine-1-carbonyl)benzenesulfonyl]pyrrolidin-3-ol
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Synonyms
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(3S*,4S*)-4-(dimethylamino)-1-{[3-(piperidin-1-ylcarbonyl)phenyl]sulfonyl}pyrrolidin-3-ol
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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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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.456616
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LogD (pH = 7.4)
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0.1436034
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Log P
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0.45153898
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Molar Refractivity
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100.7059 cm3
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Polarizability
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39.419796 Å3
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Polar Surface Area
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81.16 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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Acid pKa
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14.1333
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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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0.16
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LOG S
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-3.43
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Polar Surface Area
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81.16 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent