(2S,4S)-4-amino-1-hexanoyl-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 592807
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C14H27N3O2/c1-4-5-6-7-13(18)17-9-11(15)8-12(17)14(19)16-10(2)3/h10-12H,4-9,15H2,1-3H3,(H,16,19)/t11-,12-/m0/s1
• InChIKey: HLIQIGLFJRSSPY-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-hexanoyl-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-hexanoyl-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-hexanoyl-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.741406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4571328
• LogD (pH = 7.4): -1.2553431
• Log P: 0.48257974
• Molar Refractivity: 74.9218 cm^3
• Polarizability: 29.734663 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -1.94
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6