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N-[(3R,4S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide

ChemBase ID: 866294
Molecular Formular: C18H25ClN2O3
Molecular Mass: 352.8557
Monoisotopic Mass: 352.15537035
SMILES and InChIs

SMILES:
N1(Cc2c(cc(c(c2)Cl)OC)OC)C[C@@H]([C@@H](NC(=O)C)C1)C1CC1
Canonical SMILES:
COc1cc(OC)c(cc1CN1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)Cl
InChI:
InChI=1S/C18H25ClN2O3/c1-11(22)20-16-10-21(9-14(16)12-4-5-12)8-13-6-15(19)18(24-3)7-17(13)23-2/h6-7,12,14,16H,4-5,8-10H2,1-3H3,(H,20,22)/t14-,16+/m1/s1
InChIKey:
WIZBEURZOBCAEW-ZBFHGGJFSA-N

Cite this record

CBID:866294 http://www.chembase.cn/molecule-866294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
IUPAC Traditional name
N-[(3R,4S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
Synonyms
N-[(3R*,4S*)-1-(5-chloro-2,4-dimethoxybenzyl)-4-cyclopropyl-3-pyrrolidinyl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66831609 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 14.608537  H Acceptors
H Donor LogD (pH = 5.5) 0.111952916 
LogD (pH = 7.4) 1.6620115  Log P 1.9205948 
Molar Refractivity 94.0559 cm3 Polarizability 36.95343 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.85  LOG S -3.35 
Polar Surface Area 50.8 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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