N-[(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 611011
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1ncc(cc1)CC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(cn1)CC
• InChI: InChI=1S/C17H27N3O/c1-4-6-15-10-20(12-17(15)19-13(3)21)11-16-8-7-14(5-2)9-18-16/h7-9,15,17H,4-6,10-12H2,1-3H3,(H,19,21)/t15-,17-/m1/s1
• InChIKey: SEQSGGFEKHWDHR-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(5-ethyl-2-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15790418
• LogD (pH = 7.4): 1.7615002
• Log P: 2.0749576
• Molar Refractivity: 85.1424 cm^3
• Polarizability: 33.45753 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -1.45
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6