3-(1H-1,3-benzodiazol-2-yl)-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 446567
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-15-6-2-3-7-16(15)21(26)12-13-24(14-21)20(25)11-10-19-22-17-8-4-5-9-18(17)23-19/h2-9,26H,10-14H2,1H3,(H,22,23)
• InChIKey: SAHHAXCEDDWDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 1-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-methylphenyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.817968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0339093
• LogD (pH = 7.4): 2.2636023
• Log P: 2.267604
• Molar Refractivity: 100.3204 cm^3
• Polarizability: 39.999783 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -3.87
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4