(1R,5R)-6-benzyl-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 442132
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-9-5-8-19(12-21)23-22(26)25-15-18-10-11-20(16-25)24(14-18)13-17-6-3-2-4-7-17/h2-9,12,18,20H,10-11,13-16H2,1H3,(H,23,26)/t18-,20-/m1/s1
• InChIKey: DWVCPTBHUQMMBL-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-benzyl-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-benzyl-N-(3-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9960575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4026562
• LogD (pH = 7.4): 2.1469617
• Log P: 3.3087704
• Molar Refractivity: 108.3384 cm^3
• Polarizability: 41.416786 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -4.85
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4