(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 573410
• Molecular Formular: C25H30N4
• Molecular Mass: 386.5325
• Monoisotopic Mass: 386.24704698
• SMILES: c12nc(cn1ccc(c2)C)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4/c1-18-8-9-27-15-22(26-25(27)10-18)16-28-13-19-6-7-23(28)17-29(14-19)24-11-20-4-2-3-5-21(20)12-24/h2-5,8-10,15,19,23-24H,6-7,11-14,16-17H2,1H3/t19-,23-/m1/s1
• InChIKey: VZXANCMRRFUMHW-AUSIDOKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 2-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-7-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0229354
• LogD (pH = 7.4): 1.2526418
• Log P: 3.825835
• Molar Refractivity: 119.217 cm^3
• Polarizability: 45.648716 Å^3
• Polar Surface Area: 23.78 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: 3.95
• LOG S: -4.38
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 3