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methyl (2S,4R)-4-(dimethylamino)-1-[2-(pyridin-4-yl)ethanesulfonyl]pyrrolidine-2-carboxylate

ChemBase ID: 341537
Molecular Formular: C15H23N3O4S
Molecular Mass: 341.42582
Monoisotopic Mass: 341.14092723
SMILES and InChIs

SMILES:
N1(S(=O)(=O)CCc2ccncc2)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)CCc1ccncc1)N(C)C
InChI:
InChI=1S/C15H23N3O4S/c1-17(2)13-10-14(15(19)22-3)18(11-13)23(20,21)9-6-12-4-7-16-8-5-12/h4-5,7-8,13-14H,6,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKey:
ZAKPCLIKCZUTDD-KGLIPLIRSA-N

Cite this record

CBID:341537 http://www.chembase.cn/molecule-341537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4R)-4-(dimethylamino)-1-[2-(pyridin-4-yl)ethanesulfonyl]pyrrolidine-2-carboxylate
IUPAC Traditional name
methyl (2S,4R)-4-(dimethylamino)-1-[2-(pyridin-4-yl)ethanesulfonyl]pyrrolidine-2-carboxylate
Synonyms
methyl (2S,4R)-4-(dimethylamino)-1-[(2-pyridin-4-ylethyl)sulfonyl]pyrrolidine-2-carboxylate

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)
H Acceptors H Donor
LogD (pH = 5.5) -2.2073255  LogD (pH = 7.4) -0.57315695 
Log P -0.33756623  Molar Refractivity 86.3795 cm3
Polarizability 34.769608 Å3 Polar Surface Area 79.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.83  LOG S -0.1 
Polar Surface Area 79.81 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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