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2-(3-{[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

ChemBase ID: 340478
Molecular Formular: C17H27N3O3
Molecular Mass: 321.41458
Monoisotopic Mass: 321.20524174
SMILES and InChIs

SMILES:
N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(OCC(=O)N)ccc1
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cccc(c1)OCC(=O)N
InChI:
InChI=1S/C17H27N3O3/c1-19(2)8-14-9-20(10-15(14)11-21)7-13-4-3-5-16(6-13)23-12-17(18)22/h3-6,14-15,21H,7-12H2,1-2H3,(H2,18,22)/t14-,15-/m1/s1
InChIKey:
KWPAWDHUIXYUFG-HUUCEWRRSA-N

Cite this record

CBID:340478 http://www.chembase.cn/molecule-340478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-{[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
IUPAC Traditional name
2-(3-{[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
Synonyms
2-(3-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13882244 external link Add to cart
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 15.166692  H Acceptors
H Donor LogD (pH = 5.5) -5.7264113 
LogD (pH = 7.4) -3.1036384  Log P -0.5177421 
Molar Refractivity 90.8415 cm3 Polarizability 35.41089 Å3
Polar Surface Area 79.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.58  LOG S -2.36 
Polar Surface Area 79.03 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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