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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

ChemBase ID: 370616
Molecular Formular: C19H23N3OS
Molecular Mass: 341.47042
Monoisotopic Mass: 341.15618337
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

Cite this record

CBID:370616 http://www.chembase.cn/molecule-370616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
IUPAC Traditional name
(1S,5R)-3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
Synonyms
(1S*,5R*)-3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.994793  H Acceptors
H Donor LogD (pH = 5.5) 0.3095431 
LogD (pH = 7.4) 2.0520914  Log P 3.2226288 
Molar Refractivity 106.985 cm3 Polarizability 37.99215 Å3
Polar Surface Area 45.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.56  LOG S -3.88 
Polar Surface Area 45.23 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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