1-(5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 693088
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(cn(c(c1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C)C(=O)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C23H31N3O2/c1-17(27)20-10-22(24(2)14-20)16-26-13-19-4-7-21(26)15-25(12-19)11-18-5-8-23(28-3)9-6-18/h5-6,8-10,14,19,21H,4,7,11-13,15-16H2,1-3H3/t19-,21+/m0/s1
• InChIKey: LBTZPAMOYGSLCL-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• Synonyms: 1-(5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.89688
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22923684
• LogD (pH = 7.4): 1.5395875
• Log P: 2.679859
• Molar Refractivity: 113.4838 cm^3
• Polarizability: 43.81996 Å^3
• Polar Surface Area: 37.71 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: 1.92
• LOG S: -2.61
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 6