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2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
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ChemBase ID:
470377
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Molecular Formular:
C19H24N4OS
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Molecular Mass:
356.48506
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Monoisotopic Mass:
356.16708241
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SMILES and InChIs
SMILES:
N1(C(=O)Cc2nc(sc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
Canonical SMILES:
O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1csc(n1)C
InChI:
InChI=1S/C19H24N4OS/c1-14-21-17(13-25-14)7-19(24)23-11-16-4-5-18(23)12-22(10-16)9-15-3-2-6-20-8-15/h2-3,6,8,13,16,18H,4-5,7,9-12H2,1H3/t16-,18+/m0/s1
InChIKey:
CDCSNOYJNIFSIM-FUHWJXTLSA-N
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Cite this record
CBID:470377 http://www.chembase.cn/molecule-470377.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
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IUPAC Traditional name
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2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
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Synonyms
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(1S*,5R*)-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(pyridin-3-ylmethyl)-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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-1.1684506
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LogD (pH = 7.4)
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0.601209
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Log P
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1.3431178
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Molar Refractivity
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98.5855 cm3
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Polarizability
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38.250214 Å3
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Polar Surface Area
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49.33 Å2
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Rotatable Bonds
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4
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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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1.01
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LOG S
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-1.36
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Polar Surface Area
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49.33 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent