3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 840870
• Molecular Formular: C26H32N4O
• Molecular Mass: 416.55848
• Monoisotopic Mass: 416.25761166
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@@H]2C[C@H](C1)CCC2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1C[C@H]3C[C@@H]1CCC3)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-19-8-7-14-30-23(18-29-17-21-11-6-12-22(29)16-21)24(27-25(19)30)26(31)28(2)15-13-20-9-4-3-5-10-20/h3-5,7-10,14,21-22H,6,11-13,15-18H2,1-2H3/t21-,22+/m1/s1
• InChIKey: VYEWSXMGCQBBFS-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0980015
• LogD (pH = 7.4): 2.8215404
• Log P: 4.0774875
• Molar Refractivity: 126.4184 cm^3
• Polarizability: 47.81968 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -4.43
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 6