(2S)-N2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 559208
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(=O)N)[C@H](C(=O)NCCc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)[C@@H]1CCCN1C(=O)N
• InChI: InChI=1S/C15H21N3O3/c1-21-13-7-3-2-5-11(13)8-9-17-14(19)12-6-4-10-18(12)15(16)20/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,16,20)(H,17,19)/t12-/m0/s1
• InChIKey: RWFMHFHKCZAKFD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45145184
• LogD (pH = 7.4): 0.45145184
• Log P: 0.45145184
• Molar Refractivity: 78.8566 cm^3
• Polarizability: 30.425714 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.69
• LOG S: -2.05
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5