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[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(pyridin-2-yl)pyrrolidin-3-yl]methanol
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ChemBase ID:
340655
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Molecular Formular:
C17H27N3O2
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Molecular Mass:
305.41518
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Monoisotopic Mass:
305.21032712
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SMILES and InChIs
SMILES:
N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)c1ncccc1
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1ccccn1
InChI:
InChI=1S/C17H27N3O2/c1-13-7-19(8-14(2)22-13)9-15-10-20(11-16(15)12-21)17-5-3-4-6-18-17/h3-6,13-16,21H,7-12H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKey:
MXYXKCHGXTYTQR-QKPAOTATSA-N
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Cite this record
CBID:340655 http://www.chembase.cn/molecule-340655.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(pyridin-2-yl)pyrrolidin-3-yl]methanol
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IUPAC Traditional name
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[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(pyridin-2-yl)pyrrolidin-3-yl]methanol
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Synonyms
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((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-pyridin-2-ylpyrrolidin-3-yl)methanol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.417403
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.8626685
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LogD (pH = 7.4)
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0.52350605
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Log P
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1.1269703
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Molar Refractivity
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88.4261 cm3
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Polarizability
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34.04807 Å3
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Polar Surface Area
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48.83 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.39
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LOG S
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-0.75
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Polar Surface Area
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48.83 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent