N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase ID: 651853
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)C)C[C@H](NC(=O)CN(Cc2cnccc2)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN(Cc1cccnc1)C)C(=O)C
• InChI: InChI=1S/C18H28N4O2/c1-4-6-16-11-22(14(2)23)12-17(16)20-18(24)13-21(3)10-15-7-5-8-19-9-15/h5,7-9,16-17H,4,6,10-13H2,1-3H3,(H,20,24)/t16-,17-/m0/s1
• InChIKey: NJJICGCOBRPYKM-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• Synonyms: N~1~-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-N~2~-methyl-N~2~-(3-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0534288
• LogD (pH = 7.4): 0.077929474
• Log P: 0.15388854
• Molar Refractivity: 93.7226 cm^3
• Polarizability: 36.582676 Å^3
• Polar Surface Area: 65.54 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: 0.83
• LOG S: -1.03
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7