N-(4-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-2-methoxyphenyl)-3-methylbutanamide

• ChemBase ID: 828384
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1([C@H]2C[C@H](C1)CC2)CC(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)CN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H29N3O3/c1-13(2)8-19(24)22-17-7-5-15(10-18(17)26-3)21-20(25)12-23-11-14-4-6-16(23)9-14/h5,7,10,13-14,16H,4,6,8-9,11-12H2,1-3H3,(H,21,25)(H,22,24)/t14-,16-/m1/s1
• InChIKey: HOGCUNCUJFDPOY-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-2-methoxyphenyl)-3-methylbutanamide
• IUPAC Traditional name: N-(4-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-2-methoxyphenyl)-3-methylbutanamide
• Synonyms: N-(4-{[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]amino}-2-methoxyphenyl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.482616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37457156
• LogD (pH = 7.4): 2.032145
• Log P: 2.4161906
• Molar Refractivity: 104.0049 cm^3
• Polarizability: 39.25173 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.76
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7