(2R)-2-(hydroxymethyl)-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase ID: 740331
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: OC[C@H]1CCCN1C(=O)Nc1ccccc1CCC(=O)NC
• InChI: InChI=1S/C16H23N3O3/c1-17-15(21)9-8-12-5-2-3-7-14(12)18-16(22)19-10-4-6-13(19)11-20/h2-3,5,7,13,20H,4,6,8-11H2,1H3,(H,17,21)(H,18,22)/t13-/m1/s1
• InChIKey: VHMALDMKYSMQJV-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(hydroxymethyl)-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2R)-2-(hydroxymethyl)-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}pyrrolidine-1-carboxamide
• Synonyms: (2R)-2-(hydroxymethyl)-N-{2-[3-(methylamino)-3-oxopropyl]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095412
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.59927565
• LogD (pH = 7.4): 0.5992749
• Log P: 0.5992757
• Molar Refractivity: 85.5221 cm^3
• Polarizability: 32.192818 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.84
• LOG S: -2.02
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5