(1S,6R)-N-(2-methoxyphenyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase ID: 643721
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: C(=O)(N1C[C@H]2N[C@@H](CC1)CC2)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H21N3O2/c1-20-14-5-3-2-4-13(14)17-15(19)18-9-8-11-6-7-12(10-18)16-11/h2-5,11-12,16H,6-10H2,1H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: KEQUQQLHSKTYNA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-(2-methoxyphenyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC Traditional name: (1S,6R)-N-(2-methoxyphenyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• Synonyms: (1S*,6R*)-N-(2-methoxyphenyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.903062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.019835
• LogD (pH = 7.4): -1.7128204
• Log P: 1.0144652
• Molar Refractivity: 78.3565 cm^3
• Polarizability: 29.981833 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.09
• LOG S: -2.14
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2