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(1S,5R)-6-benzyl-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
323759
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Molecular Formular:
C21H30N4
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Molecular Mass:
338.4897
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Monoisotopic Mass:
338.24704698
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SMILES and InChIs
SMILES:
N1([C@H]2CN(Cc3n(ccn3)CCC)C[C@@H](C1)CC2)Cc1ccccc1
Canonical SMILES:
CCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
InChI:
InChI=1S/C21H30N4/c1-2-11-24-12-10-22-21(24)17-23-13-19-8-9-20(16-23)25(15-19)14-18-6-4-3-5-7-18/h3-7,10,12,19-20H,2,8-9,11,13-17H2,1H3/t19-,20+/m0/s1
InChIKey:
WBRIYOHUTVDZTI-VQTJNVASSA-N
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Cite this record
CBID:323759 http://www.chembase.cn/molecule-323759.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-6-benzyl-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1S,5R)-6-benzyl-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1S*,5R*)-6-benzyl-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
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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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3
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H Donor
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0
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LogD (pH = 5.5)
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0.034668688
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LogD (pH = 7.4)
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2.3109229
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Log P
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3.1140242
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Molar Refractivity
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103.5359 cm3
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Polarizability
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40.380184 Å3
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Polar Surface Area
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24.3 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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3
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H Donor
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0
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Log P
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3.11
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LOG S
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-3.32
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Polar Surface Area
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24.3 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