(1R,3S)-7-(6-aminopyridine-3-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 348058
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1cnc(cc1)N)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(nc1)N)O
• InChI: InChI=1S/C15H21N3O3/c1-21-12-8-11(19)15(12)4-6-18(7-5-15)14(20)10-2-3-13(16)17-9-10/h2-3,9,11-12,19H,4-8H2,1H3,(H2,16,17)/t11-,12+/m1/s1
• InChIKey: RQVSJHDCAYXUKM-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(6-aminopyridine-3-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(6-aminopyridine-3-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(6-aminopyridin-3-yl)carbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.838805
• LogD (pH = 7.4): -0.6568604
• Log P: -0.65391713
• Molar Refractivity: 79.4899 cm^3
• Polarizability: 29.874407 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.54
• LOG S: -2.17
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2