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(3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

ChemBase ID: 470097
Molecular Formular: C18H21ClFN3O
Molecular Mass: 349.8302432
Monoisotopic Mass: 349.13571821
SMILES and InChIs

SMILES:
N1(c2ncc(cc2F)Cl)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1ncc(cc1F)Cl
InChI:
InChI=1S/C18H21ClFN3O/c1-22(2)17-11-23(18-16(20)8-13(19)9-21-18)10-15(17)12-4-6-14(24-3)7-5-12/h4-9,15,17H,10-11H2,1-3H3/t15-,17+/m0/s1
InChIKey:
QJVLEOSZPMQVQR-DOTOQJQBSA-N

Cite this record

CBID:470097 http://www.chembase.cn/molecule-470097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
IUPAC Traditional name
(3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
Synonyms
(3S*,4R*)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33896223 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.47018212  LogD (pH = 7.4) 2.1004677 
Log P 3.627124  Molar Refractivity 95.2247 cm3
Polarizability 35.998886 Å3 Polar Surface Area 28.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.0  LOG S -3.31 
Polar Surface Area 28.6 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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