(1R,5R)-N-[3-(aminomethyl)phenyl]-3-azabicyclo[3.3.1]nonane-3-carboxamide

• ChemBase ID: 864200
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(C(=O)Nc2cc(CN)ccc2)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: NCc1cccc(c1)NC(=O)N1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C16H23N3O/c17-9-12-3-2-6-15(8-12)18-16(20)19-10-13-4-1-5-14(7-13)11-19/h2-3,6,8,13-14H,1,4-5,7,9-11,17H2,(H,18,20)
• InChIKey: OFKZCQKVVYFAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-[3-(aminomethyl)phenyl]-3-azabicyclo[3.3.1]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-[3-(aminomethyl)phenyl]-3-azabicyclo[3.3.1]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N-[3-(aminomethyl)phenyl]-3-azabicyclo[3.3.1]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3369665
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9195696
• LogD (pH = 7.4): 0.31303546
• Log P: 2.0116858
• Molar Refractivity: 81.7485 cm^3
• Polarizability: 31.14097 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.76
• LOG S: -2.7
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2