(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 394743
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c12n(c(CC(=O)N3C[C@H]4C(=O)N([C@@H](C3)CC4)CC=C(C)C)cn1)cccc2C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cnc2n1cccc2C)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)8-10-26-18-7-6-17(22(26)28)13-24(14-18)20(27)11-19-12-23-21-16(3)5-4-9-25(19)21/h4-5,8-9,12,17-18H,6-7,10-11,13-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: YAYYNSYVQMBPPC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79577214
• LogD (pH = 7.4): 1.5387491
• Log P: 1.5900456
• Molar Refractivity: 110.4412 cm^3
• Polarizability: 41.548637 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.27
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4