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N-{[1-(isoquinolin-5-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxyacetamide
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ChemBase ID:
470328
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Molecular Formular:
C18H23N3O2
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Molecular Mass:
313.39412
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Monoisotopic Mass:
313.17902699
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SMILES and InChIs
SMILES:
N1(Cc2c3c(cncc3)ccc2)CC(CNC(=O)COC)CC1
Canonical SMILES:
COCC(=O)NCC1CCN(C1)Cc1cccc2c1ccnc2
InChI:
InChI=1S/C18H23N3O2/c1-23-13-18(22)20-9-14-6-8-21(11-14)12-16-4-2-3-15-10-19-7-5-17(15)16/h2-5,7,10,14H,6,8-9,11-13H2,1H3,(H,20,22)
InChIKey:
FZDKHBNELKVYBI-UHFFFAOYSA-N
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Cite this record
CBID:470328 http://www.chembase.cn/molecule-470328.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[1-(isoquinolin-5-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxyacetamide
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IUPAC Traditional name
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N-{[1-(isoquinolin-5-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxyacetamide
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Synonyms
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N-{[1-(isoquinolin-5-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxyacetamide
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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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15.342558
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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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LogD (pH = 5.5)
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-2.7489617
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LogD (pH = 7.4)
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-1.2664331
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Log P
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0.5999386
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Molar Refractivity
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90.2912 cm3
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Polarizability
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36.21841 Å3
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Polar Surface Area
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54.46 Å2
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Rotatable Bonds
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6
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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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-1.82
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Polar Surface Area
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54.46 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent