3-{[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]formamido}-N-cyclohexylpropanamide

• ChemBase ID: 468736
• Molecular Formular: C15H28N4O2
• Molecular Mass: 296.40842
• Monoisotopic Mass: 296.22122616
• SMILES: N1([C@H](C(=O)NCCC(=O)NC2CCCCC2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCC(=O)NC1CCCCC1)C
• InChI: InChI=1S/C15H28N4O2/c1-19-10-11(16)9-13(19)15(21)17-8-7-14(20)18-12-5-3-2-4-6-12/h11-13H,2-10,16H2,1H3,(H,17,21)(H,18,20)/t11-,13-/m0/s1
• InChIKey: VLLGWNAHXWRGQW-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]formamido}-N-cyclohexylpropanamide
• IUPAC Traditional name: 3-{[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]formamido}-N-cyclohexylpropanamide
• Synonyms: (2S,4S)-4-amino-N-[3-(cyclohexylamino)-3-oxopropyl]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517292
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8614976
• LogD (pH = 7.4): -2.569959
• Log P: -0.6209394
• Molar Refractivity: 81.5704 cm^3
• Polarizability: 32.378 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.76
• LOG S: -2.02
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5