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

• ChemBase ID: 520305
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H25N3O3/c1-3-22-20(25)19-9-6-14-24(19)21(26)23-18-8-5-4-7-17(18)15-10-12-16(27-2)13-11-15/h4-5,7-8,10-13,19H,3,6,9,14H2,1-2H3,(H,22,25)(H,23,26)/t19-/m0/s1
• InChIKey: ABHXMOKPQURKLV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.725706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6835954
• LogD (pH = 7.4): 2.6835935
• Log P: 2.6835954
• Molar Refractivity: 105.8289 cm^3
• Polarizability: 41.334164 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: 1.75
• LOG S: -3.37
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5