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(2R)-1-[(4,8-dimethoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
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ChemBase ID:
340089
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Molecular Formular:
C18H22N2O3
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Molecular Mass:
314.37888
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Monoisotopic Mass:
314.16304257
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SMILES and InChIs
SMILES:
N1(Cc2c3c(c(cc2)OC)cccc3OC)[C@@H](C(=O)N)CCC1
Canonical SMILES:
COc1cccc2c1c(ccc2OC)CN1CCC[C@@H]1C(=O)N
InChI:
InChI=1S/C18H22N2O3/c1-22-15-9-8-12(11-20-10-4-6-14(20)18(19)21)17-13(15)5-3-7-16(17)23-2/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H2,19,21)/t14-/m1/s1
InChIKey:
MGTBOMUGESUTFX-CQSZACIVSA-N
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Cite this record
CBID:340089 http://www.chembase.cn/molecule-340089.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-1-[(4,8-dimethoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2R)-1-[(4,8-dimethoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
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Synonyms
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1-[(4,8-dimethoxy-1-naphthyl)methyl]-D-prolinamide
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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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15.82976
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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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-0.21237536
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LogD (pH = 7.4)
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1.4631509
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Log P
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1.8775712
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Molar Refractivity
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89.1704 cm3
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Polarizability
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35.92981 Å3
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Polar Surface Area
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64.79 Å2
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Rotatable Bonds
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5
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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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1.46
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LOG S
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-2.74
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Polar Surface Area
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64.79 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent