3-cyano-5-fluoro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase ID: 502081
• Molecular Formular: C14H16FN3O2
• Molecular Mass: 277.2941432
• Monoisotopic Mass: 277.12265499
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc(C#N)cc(c2)F)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C14H16FN3O2/c1-18-7-12(5-13(18)8-19)17-14(20)10-2-9(6-16)3-11(15)4-10/h2-4,12-13,19H,5,7-8H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: YRVUTHSXQIJHSD-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-5-fluoro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 3-cyano-5-fluoro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• Synonyms: 3-cyano-5-fluoro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.861366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8385607
• LogD (pH = 7.4): -0.121845394
• Log P: 0.38287175
• Molar Refractivity: 72.5193 cm^3
• Polarizability: 27.182266 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.18
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3