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(1S,5R)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
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ChemBase ID:
460105
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Molecular Formular:
C22H28N4O
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Molecular Mass:
364.48392
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Monoisotopic Mass:
364.22631154
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SMILES and InChIs
SMILES:
N1(C(=O)Nc2c(c(ccc2)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
Canonical SMILES:
O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Nc1cccc(c1C)C
InChI:
InChI=1S/C22H28N4O/c1-16-6-5-8-21(17(16)2)24-22(27)26-13-18-9-10-20(26)15-25(12-18)14-19-7-3-4-11-23-19/h3-8,11,18,20H,9-10,12-15H2,1-2H3,(H,24,27)/t18-,20+/m0/s1
InChIKey:
DHEJYGOTKRSXRH-AZUAARDMSA-N
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Cite this record
CBID:460105 http://www.chembase.cn/molecule-460105.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
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IUPAC Traditional name
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(1S,5R)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
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Synonyms
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(1S*,5R*)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
Polar Surface Area
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48.47 Å2
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Rotatable Bonds
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3
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H Acceptors
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3
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H Donor
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1
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Log P
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2.52
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LOG S
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-2.71
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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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13.579986
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.7258921
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LogD (pH = 7.4)
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3.1713893
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Log P
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3.3570838
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Molar Refractivity
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109.2785 cm3
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Polarizability
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41.53118 Å3
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Polar Surface Area
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48.47 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent