2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 626471
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)[nH]c2c(c1)scc2
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C16H15N3OS/c20-16(13-10-15-12(18-13)6-9-21-15)19-8-3-5-14(19)11-4-1-2-7-17-11/h1-2,4,6-7,9-10,14,18H,3,5,8H2
• InChIKey: WVYLKJSODQMJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-2-yl)pyridine
• Synonyms: 5-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]-4H-thieno[3,2-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.79839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3682947
• LogD (pH = 7.4): 2.3808737
• Log P: 2.3825758
• Molar Refractivity: 82.0035 cm^3
• Polarizability: 32.343056 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.44
• LOG S: -1.3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2