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(1R,5R)-6-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
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ChemBase ID:
370367
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Molecular Formular:
C13H23N5O2S
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Molecular Mass:
313.41902
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Monoisotopic Mass:
313.157246
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1C[C@@H]2N(Cc3ncc[nH]3)C[C@H](C1)CC2)N(C)C
Canonical SMILES:
CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ncc[nH]1)C
InChI:
InChI=1S/C13H23N5O2S/c1-16(2)21(19,20)18-8-11-3-4-12(9-18)17(7-11)10-13-14-5-6-15-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,14,15)/t11-,12-/m1/s1
InChIKey:
GPGFSAUGVBDKSL-VXGBXAGGSA-N
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Cite this record
CBID:370367 http://www.chembase.cn/molecule-370367.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,5R)-6-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
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IUPAC Traditional name
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(1R,5R)-6-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
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Synonyms
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(1R*,5R*)-6-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
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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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12.618205
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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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-1.773825
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LogD (pH = 7.4)
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-1.0369132
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Log P
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-1.0002244
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Molar Refractivity
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81.1943 cm3
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Polarizability
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32.49674 Å3
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Polar Surface Area
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72.54 Å2
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Rotatable Bonds
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2
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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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1
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Log P
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-1.02
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LOG S
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-0.92
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Polar Surface Area
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72.54 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent