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(2R,3R)-3-(azepan-1-yl)-1'-(pyrazin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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ChemBase ID:
510133
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Molecular Formular:
C23H30N4O
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Molecular Mass:
378.5105
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Monoisotopic Mass:
378.2419616
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SMILES and InChIs
SMILES:
C12([C@H]([C@@H](c3c1cccc3)N1CCCCCC1)O)CCN(c1nccnc1)CC2
Canonical SMILES:
O[C@H]1[C@H](N2CCCCCC2)c2c(C31CCN(CC3)c1cnccn1)cccc2
InChI:
InChI=1S/C23H30N4O/c28-22-21(27-13-5-1-2-6-14-27)18-7-3-4-8-19(18)23(22)9-15-26(16-10-23)20-17-24-11-12-25-20/h3-4,7-8,11-12,17,21-22,28H,1-2,5-6,9-10,13-16H2/t21-,22+/m1/s1
InChIKey:
OOWBVJQJKOVTLR-YADHBBJMSA-N
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Cite this record
CBID:510133 http://www.chembase.cn/molecule-510133.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R)-3-(azepan-1-yl)-1'-(pyrazin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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IUPAC Traditional name
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(2R,3R)-3-(azepan-1-yl)-1'-(pyrazin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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Synonyms
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(2R*,3R*)-3-(1-azepanyl)-1'-(2-pyrazinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol
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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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13.905499
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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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-0.74111885
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LogD (pH = 7.4)
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0.19990923
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Log P
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2.7152083
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Molar Refractivity
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112.1788 cm3
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Polarizability
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43.088646 Å3
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Polar Surface Area
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52.49 Å2
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Rotatable Bonds
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2
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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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3.37
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LOG S
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-3.83
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Polar Surface Area
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52.49 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent