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

• ChemBase ID: 564689
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)NCCOC)[C@H](C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: COCCNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H27N3O3/c1-16-6-3-7-17(14-16)18-8-4-9-19(15-18)24-21(26)20-10-5-12-25(20)22(27)23-11-13-28-2/h3-4,6-9,14-15,20H,5,10-13H2,1-2H3,(H,23,27)(H,24,26)/t20-/m0/s1
• InChIKey: NKDVMZQBFPKWMD-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.202251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9509046
• LogD (pH = 7.4): 2.950904
• Log P: 2.9509046
• Molar Refractivity: 110.7018 cm^3
• Polarizability: 43.11605 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -4.46
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6