5-methoxy-2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one

• ChemBase ID: 794116
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C22H28N2O4/c1-26-19-7-4-16(5-8-19)10-23-11-17-3-6-18(13-23)24(12-17)14-20-9-21(25)22(27-2)15-28-20/h4-5,7-9,15,17-18H,3,6,10-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: CONUAYNVJZINRW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyran-4-one
• Synonyms: 5-methoxy-2-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.52141154
• LogD (pH = 7.4): 1.2479916
• Log P: 2.3050995
• Molar Refractivity: 110.691 cm^3
• Polarizability: 42.307343 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.06
• LOG S: -2.75
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 6