N-[(3R,4S)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase ID: 340772
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(cn(c(c1)C#N)CC)CN1C[C@H](NC(=O)COC)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COC)Cc1cc(n(c1)CC)C#N
• InChI: InChI=1S/C18H28N4O2/c1-4-6-15-11-21(12-17(15)20-18(23)13-24-3)9-14-7-16(8-19)22(5-2)10-14/h7,10,15,17H,4-6,9,11-13H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: SONSFLOZTLIIJC-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-{(3R*,4S*)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propyl-3-pyrrolidinyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9140858
• LogD (pH = 7.4): 0.84528536
• Log P: 1.515512
• Molar Refractivity: 94.6359 cm^3
• Polarizability: 36.427452 Å^3
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.85
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 8