(1S,6R)-N-[2-(3-methoxyphenyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 746682
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1c(c2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C22H25N3O3/c1-24-14-17-11-10-16(13-21(24)26)25(17)22(27)23-20-9-4-3-8-19(20)15-6-5-7-18(12-15)28-2/h3-9,12,16-17H,10-11,13-14H2,1-2H3,(H,23,27)/t16-,17+/m1/s1
• InChIKey: RFOIHJUNALJLRK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-[2-(3-methoxyphenyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-[2-(3-methoxyphenyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-(3'-methoxybiphenyl-2-yl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.717763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.523529
• LogD (pH = 7.4): 2.5235271
• Log P: 2.523529
• Molar Refractivity: 108.3025 cm^3
• Polarizability: 42.448723 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3