(2S)-N1-(2-methoxyethyl)-N2-[4-(3-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 862722
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(=O)NCCOC)[C@H](C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COCCNC(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H27N3O4/c1-28-14-12-23-22(27)25-13-4-7-20(25)21(26)24-18-10-8-16(9-11-18)17-5-3-6-19(15-17)29-2/h3,5-6,8-11,15,20H,4,7,12-14H2,1-2H3,(H,23,27)(H,24,26)/t20-/m0/s1
• InChIKey: ZBYZYLQAZZRWKT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N1-(2-methoxyethyl)-N2-[4-(3-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N1-(2-methoxyethyl)-N2-[4-(3-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-(3'-methoxybiphenyl-4-yl)-N~1~-(2-methoxyethyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2798119
• LogD (pH = 7.4): 2.2798114
• Log P: 2.2798119
• Molar Refractivity: 112.1238 cm^3
• Polarizability: 43.86396 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -4.24
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7