(1R,5S,8R)-N-(4-acetylphenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 794864
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)Nc2ccc(C(=O)C)cc2)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C18H25N3O2/c1-12(22)13-6-8-16(9-7-13)19-18(23)21-10-14-4-5-15(11-21)17(14)20(2)3/h6-9,14-15,17H,4-5,10-11H2,1-3H3,(H,19,23)/t14-,15+,17+
• InChIKey: UEMKENRDLMEJOM-QLPKVWCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-N-(4-acetylphenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8R)-N-(4-acetylphenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-N-(4-acetylphenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.864301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0592334
• LogD (pH = 7.4): -1.1807296
• Log P: 1.4041376
• Molar Refractivity: 92.2756 cm^3
• Polarizability: 34.877754 Å^3
• Polar Surface Area: 52.65 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: 1.54
• LOG S: -2.81
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3