N-(3-acetamidophenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide

• ChemBase ID: 770905
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(CCC(=O)Nc2cc(NC(=O)C)ccc2)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1CCC(=O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C16H23N3O3/c1-12(21)17-13-4-2-5-14(10-13)18-16(22)7-9-19-8-3-6-15(19)11-20/h2,4-5,10,15,20H,3,6-9,11H2,1H3,(H,17,21)(H,18,22)/t15-/m0/s1
• InChIKey: IVONPDIBPRXJDU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamidophenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
• IUPAC Traditional name: N-(3-acetamidophenyl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
• Synonyms: N-[3-(acetylamino)phenyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632608
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9576712
• LogD (pH = 7.4): -1.5022624
• Log P: 0.3526403
• Molar Refractivity: 87.4159 cm^3
• Polarizability: 32.565365 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.58
• LOG S: -1.92
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6