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2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

ChemBase ID: 866171
Molecular Formular: C17H27N3O3S
Molecular Mass: 353.47958
Monoisotopic Mass: 353.17731274
SMILES and InChIs

SMILES:
N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1sc(nc1C)C
InChI:
InChI=1S/C17H27N3O3S/c1-12-16(24-13(2)18-12)7-17(22)20-9-14(15(10-20)11-21)8-19-3-5-23-6-4-19/h14-15,21H,3-11H2,1-2H3/t14-,15-/m1/s1
InChIKey:
LIJHRFCAVIGUCH-HUUCEWRRSA-N

Cite this record

CBID:866171 http://www.chembase.cn/molecule-866171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
IUPAC Traditional name
2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
Synonyms
[(3R*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.417339  H Acceptors
H Donor LogD (pH = 5.5) -2.52224 
LogD (pH = 7.4) -1.0607696  Log P -0.86718386 
Molar Refractivity 93.9512 cm3 Polarizability 36.360672 Å3
Polar Surface Area 65.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.65  LOG S -2.53 
Polar Surface Area 65.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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