(1S,5R)-N-(3-carbamoyl-4-methoxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase ID: 517657
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)Nc2cc(C(=O)N)c(cc2)OC)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-18(2)8-13-9-19(3,10-18)11-22(13)17(24)21-12-5-6-15(25-4)14(7-12)16(20)23/h5-7,13H,8-11H2,1-4H3,(H2,20,23)(H,21,24)/t13-,19-/m1/s1
• InChIKey: WRAXGYNPHQKMKW-BFUOFWGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(3-carbamoyl-4-methoxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(3-carbamoyl-4-methoxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• Synonyms: (1S*,5R*)-N-[3-(aminocarbonyl)-4-methoxyphenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.165563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2289405
• LogD (pH = 7.4): 2.228941
• Log P: 2.2289407
• Molar Refractivity: 97.5077 cm^3
• Polarizability: 36.825283 Å^3
• Polar Surface Area: 84.66 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: 2.77
• LOG S: -4.08
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3