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[(3R,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

ChemBase ID: 360453
Molecular Formular: C19H33N3O3
Molecular Mass: 351.48362
Monoisotopic Mass: 351.25219193
SMILES and InChIs

SMILES:
c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
Canonical SMILES:
COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(n(c1C)CC)C)C
InChI:
InChI=1S/C19H33N3O3/c1-6-22-14(2)9-18(15(22)3)19(24)21-11-16(17(12-21)13-23)10-20(4)7-8-25-5/h9,16-17,23H,6-8,10-13H2,1-5H3/t16-,17-/m1/s1
InChIKey:
KXSSFGZEZVKRGV-IAGOWNOFSA-N

Cite this record

CBID:360453 http://www.chembase.cn/molecule-360453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
Synonyms
((3R*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

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 15.417324  H Acceptors
H Donor LogD (pH = 5.5) -2.830227 
LogD (pH = 7.4) -1.2087039  Log P 0.33799937 
Molar Refractivity 102.5476 cm3 Polarizability 38.53399 Å3
Polar Surface Area 57.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.99  LOG S -2.23 
Polar Surface Area 57.94 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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