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1-{2-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidine-1-carbonyl]phenyl}ethan-1-one

ChemBase ID: 370447
Molecular Formular: C21H30N2O4
Molecular Mass: 374.4739
Monoisotopic Mass: 374.22055745
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C(=O)C)cccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccccc1C(=O)C
InChI:
InChI=1S/C21H30N2O4/c1-15(26)19-4-2-3-5-20(19)21(27)23-11-17(18(12-23)14-25)10-22-8-6-16(13-24)7-9-22/h2-5,16-18,24-25H,6-14H2,1H3/t17-,18-/m1/s1
InChIKey:
UBPGZSAWSXICGJ-QZTJIDSGSA-N

Cite this record

CBID:370447 http://www.chembase.cn/molecule-370447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidine-1-carbonyl]phenyl}ethan-1-one
IUPAC Traditional name
1-{2-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidine-1-carbonyl]phenyl}ethanone
Synonyms
1-{2-[((3R*,4R*)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl)carbonyl]phenyl}ethanone

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 14.976805  H Acceptors
H Donor LogD (pH = 5.5) -3.0940375 
LogD (pH = 7.4) -1.3251768  Log P -0.33820802 
Molar Refractivity 105.7457 cm3 Polarizability 40.31457 Å3
Polar Surface Area 81.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.62  LOG S -1.86 
Polar Surface Area 81.08 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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