(1R,3S)-3-ethoxy-7-(5-hydroxypyrazine-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 836221
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc(cn1)O)O
• InChI: InChI=1S/C15H21N3O4/c1-2-22-12-7-11(19)15(12)3-5-18(6-4-15)14(21)10-8-17-13(20)9-16-10/h8-9,11-12,19H,2-7H2,1H3,(H,17,20)/t11-,12+/m1/s1
• InChIKey: XWYMJLYKYMUEEH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-ethoxy-7-(5-hydroxypyrazine-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-ethoxy-7-(5-hydroxypyrazine-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-ethoxy-7-[(5-hydroxypyrazin-2-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696158
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6035979
• LogD (pH = 7.4): -0.60572886
• Log P: -0.60357064
• Molar Refractivity: 78.9901 cm^3
• Polarizability: 30.351875 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.17
• LOG S: -1.75
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 3