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3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

ChemBase ID: 340790
Molecular Formular: C23H28N2O3
Molecular Mass: 380.48002
Monoisotopic Mass: 380.20999277
SMILES and InChIs

SMILES:
c1(c2c(oc1C)CCCC2=O)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1c(C)oc2c1C(=O)CCC2
InChI:
InChI=1S/C23H28N2O3/c1-14-8-10-16(11-9-14)17-12-25(13-18(17)24(3)4)23(27)21-15(2)28-20-7-5-6-19(26)22(20)21/h8-11,17-18H,5-7,12-13H2,1-4H3/t17-,18+/m0/s1
InChIKey:
PLESUPZTZWQOCO-ZWKOTPCHSA-N

Cite this record

CBID:340790 http://www.chembase.cn/molecule-340790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
IUPAC Traditional name
3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
Synonyms
3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]carbonyl}-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

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)
Molar Refractivity 111.0314 cm3 Polarizability 41.692657 Å3
Polar Surface Area 53.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.103293 
H Acceptors H Donor
LogD (pH = 5.5) 0.4653104  LogD (pH = 7.4) 2.2037761 
Log P 2.776413 
Polar Surface Area 53.76 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.4  LOG S -4.02 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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