3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-benzyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 369327
• Molecular Formular: C26H32N4O
• Molecular Mass: 416.55848
• Monoisotopic Mass: 416.25761166
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@H]2[C@H](CC1)CCCC2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CC[C@H]3[C@H](C1)CCCC3)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-28(17-20-9-3-2-4-10-20)26(31)25-23(30-15-8-7-13-24(30)27-25)19-29-16-14-21-11-5-6-12-22(21)18-29/h2-4,7-10,13,15,21-22H,5-6,11-12,14,16-19H2,1H3/t21-,22-/m0/s1
• InChIKey: RJEBZDQLMQYENQ-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-benzyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 3-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-N-benzyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-benzyl-N-methyl-3-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylmethyl]imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.015479
• LogD (pH = 7.4): 2.7507188
• Log P: 3.9570327
• Molar Refractivity: 126.031 cm^3
• Polarizability: 47.896404 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.66
• LOG S: -4.35
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5