5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase ID: 794932
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C22H29N3O3/c1-23-22(26)21-10-9-20(28-21)15-25-13-17-3-6-18(25)14-24(12-17)11-16-4-7-19(27-2)8-5-16/h4-5,7-10,17-18H,3,6,11-15H2,1-2H3,(H,23,26)/t17-,18+/m0/s1
• InChIKey: DZPUQLIWFIVCIM-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide
• Synonyms: 5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1783328
• LogD (pH = 7.4): 0.9188626
• Log P: 1.9532143
• Molar Refractivity: 109.7915 cm^3
• Polarizability: 42.148773 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.17
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6