4-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 736253
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(c2cc(C(=O)NCc3cnccc3)ncc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c24-17-8-14-3-4-15(9-17)23(14)16-5-7-21-18(10-16)19(25)22-12-13-2-1-6-20-11-13/h1-2,5-7,10-11,14-15,17,24H,3-4,8-9,12H2,(H,22,25)/t14-,15+,17+
• InChIKey: XIFANXCDNHSBFC-QLPKVWCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• Synonyms: 4-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5443501
• LogD (pH = 7.4): 0.67218924
• Log P: 0.6739758
• Molar Refractivity: 94.9942 cm^3
• Polarizability: 35.998245 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.29
• LOG S: -0.58
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4