N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-(dimethylamino)acetamide

• ChemBase ID: 765491
• Molecular Formular: C13H25N3O2
• Molecular Mass: 255.3565
• Monoisotopic Mass: 255.19467706
• SMILES: N1(C(=O)C)C[C@H](NC(=O)CN(C)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN(C)C)C(=O)C
• InChI: InChI=1S/C13H25N3O2/c1-5-6-11-7-16(10(2)17)8-12(11)14-13(18)9-15(3)4/h11-12H,5-9H2,1-4H3,(H,14,18)/t11-,12-/m0/s1
• InChIKey: CQYVMKWCDXWAQN-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-(dimethylamino)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-(dimethylamino)acetamide
• Synonyms: N~1~-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.684611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3455143
• LogD (pH = 7.4): -0.707664
• Log P: -0.35291216
• Molar Refractivity: 71.2669 cm^3
• Polarizability: 27.89643 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -2.58
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5