(2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 750796
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: C(=O)(N1[C@H](C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)c1n(ccc1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)[C@@H]1CCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C24H25N3O3/c1-26-14-4-9-22(26)24(29)27-15-5-8-21(27)23(28)25-19-12-10-17(11-13-19)18-6-3-7-20(16-18)30-2/h3-4,6-7,9-14,16,21H,5,8,15H2,1-2H3,(H,25,28)/t21-/m0/s1
• InChIKey: AVXYBOCVXXTMKG-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methoxybiphenyl-4-yl)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5143926
• LogD (pH = 7.4): 3.5143921
• Log P: 3.5143926
• Molar Refractivity: 117.7104 cm^3
• Polarizability: 45.36798 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.64
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5