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

ChemBase ID: 420107
Molecular Formular: C16H30N4O2
Molecular Mass: 310.435
Monoisotopic Mass: 310.23687622
SMILES and InChIs

SMILES:
c1(c(nn(c1)C)C)CN1C[C@H]([C@H](C1)CO)CN(CCOC)C
Canonical SMILES:
COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cn(nc1C)C)C
InChI:
InChI=1S/C16H30N4O2/c1-13-14(8-19(3)17-13)9-20-10-15(16(11-20)12-21)7-18(2)5-6-22-4/h8,15-16,21H,5-7,9-12H2,1-4H3/t15-,16-/m1/s1
InChIKey:
LVAZIHPJPZGTBU-HZPDHXFCSA-N

Cite this record

CBID:420107 http://www.chembase.cn/molecule-420107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4R)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
Synonyms
((3R*,4R*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.41818  H Acceptors
H Donor LogD (pH = 5.5) -5.479088 
LogD (pH = 7.4) -2.7821865  Log P -0.5188568 
Molar Refractivity 101.0099 cm3 Polarizability 34.54948 Å3
Polar Surface Area 53.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.54  LOG S 0.51 
Polar Surface Area 53.76 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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