(1S,5R)-10-oxo-N-[4-(pyridin-3-yloxy)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase ID: 738323
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)Nc2ccc(Oc3cnccc3)cc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c25-19-14-3-1-4-16(22-19)13-24(12-14)20(26)23-15-6-8-17(9-7-15)27-18-5-2-10-21-11-18/h2,5-11,14,16H,1,3-4,12-13H2,(H,22,25)(H,23,26)/t14-,16+/m1/s1
• InChIKey: MKPBTOUZSFHIKH-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-10-oxo-N-[4-(pyridin-3-yloxy)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-10-oxo-N-[4-(pyridin-3-yloxy)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• Synonyms: (1S*,5R*)-10-oxo-N-[4-(pyridin-3-yloxy)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5386041
• LogD (pH = 7.4): 1.5853021
• Log P: 1.5859399
• Molar Refractivity: 100.724 cm^3
• Polarizability: 38.429935 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -2.46
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3