N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 729797
• Molecular Formular: C16H33N3O
• Molecular Mass: 283.45272
• Monoisotopic Mass: 283.26236269
• SMILES: N1(C[C@H](NC(=O)C(C)(C)C)[C@H](C1)CCC)CC(N)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C(C)(C)C)CC(N)(C)C
• InChI: InChI=1S/C16H33N3O/c1-7-8-12-9-19(11-16(5,6)17)10-13(12)18-14(20)15(2,3)4/h12-13H,7-11,17H2,1-6H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: SOSYTTDQUYJUIG-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-methylpropyl)-4-propyl-3-pyrrolidinyl]-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.201366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2908413
• LogD (pH = 7.4): -0.31040737
• Log P: 2.2283993
• Molar Refractivity: 84.2759 cm^3
• Polarizability: 33.738937 Å^3
• Polar Surface Area: 58.36 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: 1.96
• LOG S: -2.94
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6