(1S,6R)-N-[(3-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 352879
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)NCc2cc(OC)ccc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: COc1cccc(c1)CNC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C16H21N3O3/c1-22-14-4-2-3-11(7-14)9-18-16(21)19-12-5-6-13(19)10-17-15(20)8-12/h2-4,7,12-13H,5-6,8-10H2,1H3,(H,17,20)(H,18,21)/t12-,13+/m1/s1
• InChIKey: PBRGWIGWALYTMY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-[(3-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-[(3-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-(3-methoxybenzyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35953227
• LogD (pH = 7.4): 0.35953227
• Log P: 0.35953236
• Molar Refractivity: 81.3238 cm^3
• Polarizability: 31.5393 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -2.3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3