(2R)-1-[(4,8-dimethoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 340089
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(4,8-dimethoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-[(4,8-dimethoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(4,8-dimethoxy-1-naphthyl)methyl]-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.82976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21237536
• LogD (pH = 7.4): 1.4631509
• Log P: 1.8775712
• Molar Refractivity: 89.1704 cm^3
• Polarizability: 35.92981 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -2.74
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5