(2S)-1-[(4-{[2-(hydroxymethyl)phenyl]carbamoyl}phenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase ID: 571419
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1([C@H](C(=O)N(C)C)CCC1)Cc1ccc(C(=O)Nc2c(CO)cccc2)cc1
• Canonical SMILES: OCc1ccccc1NC(=O)c1ccc(cc1)CN1CCC[C@H]1C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-24(2)22(28)20-8-5-13-25(20)14-16-9-11-17(12-10-16)21(27)23-19-7-4-3-6-18(19)15-26/h3-4,6-7,9-12,20,26H,5,8,13-15H2,1-2H3,(H,23,27)/t20-/m0/s1
• InChIKey: XHZIOVHCZZQJJS-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(4-{[2-(hydroxymethyl)phenyl]carbamoyl}phenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(4-{[2-(hydroxymethyl)phenyl]carbamoyl}phenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• Synonyms: (2S)-1-[4-({[2-(hydroxymethyl)phenyl]amino}carbonyl)benzyl]-N,N-dimethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.766225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29882842
• LogD (pH = 7.4): 1.4312936
• Log P: 1.9753242
• Molar Refractivity: 111.9366 cm^3
• Polarizability: 42.124584 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.8
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6