2-methyl-6-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase ID: 452048
• Molecular Formular: C15H23N3
• Molecular Mass: 245.36322
• Monoisotopic Mass: 245.18919775
• SMILES: N1(CC(N2CCCC2)CC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(C1)N1CCCC1
• InChI: InChI=1S/C15H23N3/c1-13-5-4-6-14(16-13)11-17-10-7-15(12-17)18-8-2-3-9-18/h4-6,15H,2-3,7-12H2,1H3
• InChIKey: AKEJUTKSCGKCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-methyl-6-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}pyridine
• Synonyms: 1'-[(6-methylpyridin-2-yl)methyl]-1,3'-bipyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1999574
• LogD (pH = 7.4): -0.885867
• Log P: 1.282456
• Molar Refractivity: 74.6398 cm^3
• Polarizability: 29.384829 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.71
• LOG S: 0.61
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3