(2S)-N-propyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 709343
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(N(Cc1cnccc1)CCC)[C@H]1NCCC1
• Canonical SMILES: CCCN(C(=O)[C@@H]1CCCN1)Cc1cccnc1
• InChI: InChI=1S/C14H21N3O/c1-2-9-17(11-12-5-3-7-15-10-12)14(18)13-6-4-8-16-13/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3/t13-/m0/s1
• InChIKey: RUADDLCLZASGNB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-propyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-propyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S)-N-propyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3498085
• LogD (pH = 7.4): -1.4294745
• Log P: 0.92939913
• Molar Refractivity: 71.4082 cm^3
• Polarizability: 28.005157 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -0.65
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5