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(3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

ChemBase ID: 360233
Molecular Formular: C21H30N2O3
Molecular Mass: 358.4745
Monoisotopic Mass: 358.22564283
SMILES and InChIs

SMILES:
[C@@H]1([C@H](c2c(C)cccc2)CN(C1)CC(=O)N(C1CCCCC1)C)C(=O)O
Canonical SMILES:
CN(C(=O)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C1CCCCC1
InChI:
InChI=1S/C21H30N2O3/c1-15-8-6-7-11-17(15)18-12-23(13-19(18)21(25)26)14-20(24)22(2)16-9-4-3-5-10-16/h6-8,11,16,18-19H,3-5,9-10,12-14H2,1-2H3,(H,25,26)/t18-,19+/m0/s1
InChIKey:
YXVHUTSKHUYTLZ-RBUKOAKNSA-N

Cite this record

CBID:360233 http://www.chembase.cn/molecule-360233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
Synonyms
(3S*,4R*)-1-{2-[cyclohexyl(methyl)amino]-2-oxoethyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.549753  H Acceptors
H Donor LogD (pH = 5.5) 0.18112545 
LogD (pH = 7.4) 0.1545398  Log P 0.18299845 
Molar Refractivity 101.9372 cm3 Polarizability 39.661343 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.48  LOG S -4.79 
Polar Surface Area 60.85 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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