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methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

ChemBase ID: 865517
Molecular Formular: C21H24ClN3O3
Molecular Mass: 401.88656
Monoisotopic Mass: 401.15061932
SMILES and InChIs

SMILES:
N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1ncccc1)c1c(Cl)cccc1)C
Canonical SMILES:
COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1Cl)C(=O)NCc1ccccn1
InChI:
InChI=1S/C21H24ClN3O3/c1-21(20(27)28-3)12-16(19(26)24-13-14-8-6-7-11-23-14)18(25(21)2)15-9-4-5-10-17(15)22/h4-11,16,18H,12-13H2,1-3H3,(H,24,26)/t16-,18-,21-/m0/s1
InChIKey:
VOPQZGRELMCVEQ-MDKPJZGXSA-N

Cite this record

CBID:865517 http://www.chembase.cn/molecule-865517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
IUPAC Traditional name
methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
Synonyms
methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-1,2-dimethyl-4-{[(2-pyridinylmethyl)amino]carbonyl}-2-pyrrolidinecarboxylate

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 13.463844  H Acceptors
H Donor LogD (pH = 5.5) 1.6275953 
LogD (pH = 7.4) 2.5900984  Log P 2.6365094 
Molar Refractivity 106.6673 cm3 Polarizability 42.087105 Å3
Polar Surface Area 71.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.89  LOG S -3.69 
Polar Surface Area 71.53 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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