(2S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 857808
• Molecular Formular: C23H21N5O2
• Molecular Mass: 399.44514
• Monoisotopic Mass: 399.16952494
• SMILES: N1(C(=O)c2c[nH]cc2)[C@H](C(=O)Nc2ccc(c3nc4c([nH]3)cccc4)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1c[nH]cc1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H21N5O2/c29-22(20-6-3-13-28(20)23(30)16-11-12-24-14-16)25-17-9-7-15(8-10-17)21-26-18-4-1-2-5-19(18)27-21/h1-2,4-5,7-12,14,20,24H,3,6,13H2,(H,25,29)(H,26,27)/t20-/m0/s1
• InChIKey: HJQYMMWWYSMQII-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(1H-pyrrol-3-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.508965
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0346313
• LogD (pH = 7.4): 3.1897352
• Log P: 3.1921897
• Molar Refractivity: 125.3489 cm^3
• Polarizability: 44.728363 Å^3
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.3
• LOG S: -3.22
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 4