(1R,5S,8S)-3-(6-aminopyridine-3-carbonyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 844882
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: N1(C(=O)c2cnc(cc2)N)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C13H17N3O2/c14-11-4-3-8(5-15-11)13(18)16-6-9-1-2-10(7-16)12(9)17/h3-5,9-10,12,17H,1-2,6-7H2,(H2,14,15)/t9-,10+,12+
• InChIKey: JIFLHNHOTODFPF-IAZYJMLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-(6-aminopyridine-3-carbonyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8S)-3-(6-aminopyridine-3-carbonyl)-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-[(6-aminopyridin-3-yl)carbonyl]-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6140175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55274165
• LogD (pH = 7.4): -0.3708637
• Log P: -0.3679218
• Molar Refractivity: 68.5417 cm^3
• Polarizability: 25.48412 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.34
• LOG S: -2.02
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 1