(1R,5S,8R)-8-(dimethylamino)-N-(6-phenoxypyridin-3-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 422384
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)Nc2cnc(Oc3ccccc3)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(nc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-24(2)20-15-8-9-16(20)14-25(13-15)21(26)23-17-10-11-19(22-12-17)27-18-6-4-3-5-7-18/h3-7,10-12,15-16,20H,8-9,13-14H2,1-2H3,(H,23,26)/t15-,16+,20+
• InChIKey: CPIQYKHVBAWXBI-IGOJGBNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-8-(dimethylamino)-N-(6-phenoxypyridin-3-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8R)-8-(dimethylamino)-N-(6-phenoxypyridin-3-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-8-(dimethylamino)-N-(6-phenoxypyridin-3-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.344833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7398201
• LogD (pH = 7.4): 0.13871798
• Log P: 2.7235625
• Molar Refractivity: 106.2702 cm^3
• Polarizability: 40.576805 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.57
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4