1-(1-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 686059
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1(cn(c(c1)CN1C(c2ncccc2)CCC1)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1CCCC1c1ccccn1)C(=O)C
• InChI: InChI=1S/C17H21N3O/c1-13(21)14-10-15(19(2)11-14)12-20-9-5-7-17(20)16-6-3-4-8-18-16/h3-4,6,8,10-11,17H,5,7,9,12H2,1-2H3
• InChIKey: KKGGYRLENMCFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrrol-3-yl)ethanone
• Synonyms: 1-{1-methyl-5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1H-pyrrol-3-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.896871
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9180772
• LogD (pH = 7.4): 1.8569075
• Log P: 1.9018778
• Molar Refractivity: 83.7563 cm^3
• Polarizability: 32.23502 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.57
• LOG S: 0.55
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4