(1R,3S)-3-ethoxy-7-[2-(methylamino)pyridine-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 861864
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccnc(c1)NC)O
• InChI: InChI=1S/C17H25N3O3/c1-3-23-14-11-13(21)17(14)5-8-20(9-6-17)16(22)12-4-7-19-15(10-12)18-2/h4,7,10,13-14,21H,3,5-6,8-9,11H2,1-2H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: SUZABRBJEPAQMO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-ethoxy-7-[2-(methylamino)pyridine-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-ethoxy-7-[2-(methylamino)pyridine-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-ethoxy-7-[2-(methylamino)isonicotinoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0846564
• LogD (pH = 7.4): 0.0033398396
• Log P: 0.0045949006
• Molar Refractivity: 89.7319 cm^3
• Polarizability: 33.54161 Å^3
• Polar Surface Area: 74.69 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: 0.17
• LOG S: -2.98
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4