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(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
323270
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Molecular Formular:
C23H27N3O2
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Molecular Mass:
377.47938
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Monoisotopic Mass:
377.21032712
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(nccc2)OC)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
Canonical SMILES:
COc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
InChI:
InChI=1S/C23H27N3O2/c1-28-22-21(7-4-10-24-22)23(27)26-14-16-8-9-19(26)15-25(13-16)20-11-17-5-2-3-6-18(17)12-20/h2-7,10,16,19-20H,8-9,11-15H2,1H3/t16-,19+/m0/s1
InChIKey:
IEMMKLAUNWVBGV-QFBILLFUSA-N
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Cite this record
CBID:323270 http://www.chembase.cn/molecule-323270.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(2-methoxy-3-pyridinyl)carbonyl]-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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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.055366684
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LogD (pH = 7.4)
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1.6262786
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Log P
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3.0203476
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Molar Refractivity
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109.7685 cm3
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Polarizability
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41.980595 Å3
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Polar Surface Area
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45.67 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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H Acceptors
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4
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H Donor
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0
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Log P
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3.2
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LOG S
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-4.68
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Polar Surface Area
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45.67 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