(2S,4S)-4-amino-N-(propan-2-yl)-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 839181
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CCc1cnccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C16H24N4O2/c1-11(2)19-16(22)14-8-13(17)10-20(14)15(21)6-5-12-4-3-7-18-9-12/h3-4,7,9,11,13-14H,5-6,8,10,17H2,1-2H3,(H,19,22)/t13-,14-/m0/s1
• InChIKey: DENHEINATKKUSO-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[3-(pyridin-3-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5220501
• LogD (pH = 7.4): -2.229671
• Log P: -0.49042606
• Molar Refractivity: 83.6579 cm^3
• Polarizability: 32.906006 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -1.15
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5