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(1S,5R)-3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
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ChemBase ID:
370616
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Molecular Formular:
C19H23N3OS
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Molecular Mass:
341.47042
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Monoisotopic Mass:
341.15618337
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SMILES and InChIs
SMILES:
c1(ncc(s1)CN1C[C@@H]2C(=O)N[C@H](C1)CCC2)c1c(C)cccc1
Canonical SMILES:
O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cnc(s1)c1ccccc1C
InChI:
InChI=1S/C19H23N3OS/c1-13-5-2-3-8-17(13)19-20-9-16(24-19)12-22-10-14-6-4-7-15(11-22)21-18(14)23/h2-3,5,8-9,14-15H,4,6-7,10-12H2,1H3,(H,21,23)/t14-,15+/m1/s1
InChIKey:
VNOVMURAQDAXLR-CABCVRRESA-N
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Cite this record
CBID:370616 http://www.chembase.cn/molecule-370616.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
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IUPAC Traditional name
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(1S,5R)-3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
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Synonyms
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(1S*,5R*)-3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
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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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13.994793
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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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0.3095431
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LogD (pH = 7.4)
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2.0520914
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Log P
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3.2226288
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Molar Refractivity
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106.985 cm3
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Polarizability
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37.99215 Å3
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Polar Surface Area
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45.23 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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3
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H Donor
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1
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Log P
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2.56
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LOG S
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-3.88
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Polar Surface Area
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45.23 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