(2S)-N2-ethyl-N1-[3-(2-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 385361
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)c1ccccc1OC
• InChI: InChI=1S/C21H25N3O3/c1-3-22-20(25)18-11-7-13-24(18)21(26)23-16-9-6-8-15(14-16)17-10-4-5-12-19(17)27-2/h4-6,8-10,12,14,18H,3,7,11,13H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: PKAZMPXQROQXGE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-ethyl-N1-[3-(2-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-ethyl-N1-[3-(2-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-ethyl-N~1~-(2'-methoxybiphenyl-3-yl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6835954
• LogD (pH = 7.4): 2.6835947
• Log P: 2.6835954
• Molar Refractivity: 105.8289 cm^3
• Polarizability: 41.33703 Å^3
• Polar Surface Area: 70.67 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: 1.6
• LOG S: -3.25
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5