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N-[(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide

ChemBase ID: 321197
Molecular Formular: C18H25ClN2O3
Molecular Mass: 352.8557
Monoisotopic Mass: 352.15537035
SMILES and InChIs

SMILES:
c1(c(cc(cc1OC)OC)Cl)CN1C[C@@H]([C@@H](NC(=O)C)C1)C1CC1
Canonical SMILES:
COc1cc(Cl)c(c(c1)OC)CN1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
InChI:
InChI=1S/C18H25ClN2O3/c1-11(22)20-17-10-21(8-14(17)12-4-5-12)9-15-16(19)6-13(23-2)7-18(15)24-3/h6-7,12,14,17H,4-5,8-10H2,1-3H3,(H,20,22)/t14-,17+/m1/s1
InChIKey:
WHPZFECKDKNUNH-PBHICJAKSA-N

Cite this record

CBID:321197 http://www.chembase.cn/molecule-321197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
IUPAC Traditional name
N-[(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
Synonyms
N-[(3R*,4S*)-1-(2-chloro-4,6-dimethoxybenzyl)-4-cyclopropyl-3-pyrrolidinyl]acetamide

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 14.606977  H Acceptors
H Donor LogD (pH = 5.5) 0.14338921 
LogD (pH = 7.4) 1.6763234  Log P 1.9205948 
Molar Refractivity 94.0559 cm3 Polarizability 36.949036 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.27  LOG S -3.71 
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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