3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-(pyridin-3-yl)propanamide

• ChemBase ID: 418930
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: N1(CCC(=O)Nc2cnccc2)[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C14H21N3O2/c1-19-11-13-5-3-8-17(13)9-6-14(18)16-12-4-2-7-15-10-12/h2,4,7,10,13H,3,5-6,8-9,11H2,1H3,(H,16,18)/t13-/m1/s1
• InChIKey: LPPQGDNKVBIHLI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-(pyridin-3-yl)propanamide
• Synonyms: 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7772284
• LogD (pH = 7.4): -1.2906636
• Log P: 0.540384
• Molar Refractivity: 75.1472 cm^3
• Polarizability: 28.693089 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.33
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6