N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase ID: 421561
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(c2nc(c(nc2)C)C)C[C@@H]([C@H](C1)CCC)NC(=O)CCOC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCOC)c1cnc(c(n1)C)C
• InChI: InChI=1S/C17H28N4O2/c1-5-6-14-10-21(16-9-18-12(2)13(3)19-16)11-15(14)20-17(22)7-8-23-4/h9,14-15H,5-8,10-11H2,1-4H3,(H,20,22)/t14-,15-/m0/s1
• InChIKey: HMMODRMNCAAHBS-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
• Synonyms: N-[(3R*,4S*)-1-(5,6-dimethyl-2-pyrazinyl)-4-propyl-3-pyrrolidinyl]-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90405154
• LogD (pH = 7.4): 0.90455306
• Log P: 0.90455943
• Molar Refractivity: 90.4007 cm^3
• Polarizability: 34.64482 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.6
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7