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(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(dimethylcarbamoyl)methyl]pyrrolidine-3-carboxylic acid

ChemBase ID: 865845
Molecular Formular: C17H24N2O5
Molecular Mass: 336.38286
Monoisotopic Mass: 336.16852188
SMILES and InChIs

SMILES:
[C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CC(=O)N(C)C)C(=O)O
Canonical SMILES:
COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)CC(=O)N(C)C
InChI:
InChI=1S/C17H24N2O5/c1-18(2)15(20)10-19-8-12(13(9-19)17(21)22)11-6-5-7-14(23-3)16(11)24-4/h5-7,12-13H,8-10H2,1-4H3,(H,21,22)/t12-,13+/m0/s1
InChIKey:
LEELWUKGVUFALN-QWHCGFSZSA-N

Cite this record

CBID:865845 http://www.chembase.cn/molecule-865845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(dimethylcarbamoyl)methyl]pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(dimethylcarbamoyl)methyl]pyrrolidine-3-carboxylic acid
Synonyms
(3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)-2-oxoethyl]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 3.224671  H Acceptors
H Donor LogD (pH = 5.5) -2.4276776 
LogD (pH = 7.4) -2.5679722  Log P -2.4302423 
Molar Refractivity 88.8082 cm3 Polarizability 34.503014 Å3
Polar Surface Area 79.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.7  LOG S -2.25 
Polar Surface Area 79.31 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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