(4aS,8aR)-2-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-decahydroisoquinoline

• ChemBase ID: 760459
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C18H23N3O/c1-13-10-21-12-16(6-7-17(21)19-13)18(22)20-9-8-14-4-2-3-5-15(14)11-20/h6-7,10,12,14-15H,2-5,8-9,11H2,1H3/t14-,15-/m0/s1
• InChIKey: FLYIUJLNPJLSPM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4660004
• LogD (pH = 7.4): 2.096033
• Log P: 2.1166816
• Molar Refractivity: 87.9617 cm^3
• Polarizability: 33.00058 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.63
• LOG S: -3.62
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1