(1S,5R)-N-(5-methanesulfonyl-2-methylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase ID: 585027
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: N1(C(=O)Nc2cc(S(=O)(=O)C)ccc2C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-13-6-7-15(25(5,23)24)8-16(13)20-17(22)21-12-19(4)10-14(21)9-18(2,3)11-19/h6-8,14H,9-12H2,1-5H3,(H,20,22)/t14-,19-/m1/s1
• InChIKey: RHSOCEGGDWPLAG-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(5-methanesulfonyl-2-methylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(5-methanesulfonyl-2-methylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• Synonyms: (1S*,5R*)-1,3,3-trimethyl-N-[2-methyl-5-(methylsulfonyl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.86
• Polar Surface Area: 66.48 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.006431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8897016
• LogD (pH = 7.4): 2.8897007
• Log P: 2.8897016
• Molar Refractivity: 101.0109 cm^3
• Polarizability: 39.209854 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2