(2S)-N1-[4-(3-chlorophenyl)phenyl]-N2-ethylpyrrolidine-1,2-dicarboxamide

• ChemBase ID: 354775
• Molecular Formular: C20H22ClN3O2
• Molecular Mass: 371.86058
• Monoisotopic Mass: 371.14005464
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)Nc1ccc(c2cc(Cl)ccc2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClN3O2/c1-2-22-19(25)18-7-4-12-24(18)20(26)23-17-10-8-14(9-11-17)15-5-3-6-16(21)13-15/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: GQQLFWAMJIADHD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N1-[4-(3-chlorophenyl)phenyl]-N2-ethylpyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N1-[4-(3-chlorophenyl)phenyl]-N2-ethylpyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~1~-(3'-chlorobiphenyl-4-yl)-N~2~-ethylpyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.31
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 2.81

JChem

• Molar Refractivity: 104.1705 cm^3
• Polarizability: 40.67399 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.293209
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4453113
• LogD (pH = 7.4): 3.4453108
• Log P: 3.4453113