N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-4-acetamidobutanamide

• ChemBase ID: 438938
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCNC(=O)C)C1CC1)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCCNC(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-13(25)21-8-2-3-19(26)23-17-12-24(11-16(17)15-5-6-15)18-7-4-14(9-20)10-22-18/h4,7,10,15-17H,2-3,5-6,8,11-12H2,1H3,(H,21,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: GERMGFKFFBOAJV-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-4-acetamidobutanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-4-acetamidobutanamide
• Synonyms: 4-(acetylamino)-N-[(3R*,4S*)-1-(5-cyano-2-pyridinyl)-4-cyclopropyl-3-pyrrolidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439347
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4513652
• LogD (pH = 7.4): 0.4518061
• Log P: 0.45181173
• Molar Refractivity: 98.3467 cm^3
• Polarizability: 37.324417 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.77
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 7