(1R,3S)-7-(2-ethylpyridine-4-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 775769
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccnc(c1)CC)O
• InChI: InChI=1S/C17H24N2O3/c1-3-13-10-12(4-7-18-13)16(21)19-8-5-17(6-9-19)14(20)11-15(17)22-2/h4,7,10,14-15,20H,3,5-6,8-9,11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: DSVWOCPEZUHZLT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(2-ethylpyridine-4-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(2-ethylpyridine-4-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(2-ethylisonicotinoyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40233284
• LogD (pH = 7.4): 0.41232824
• Log P: 0.41245732
• Molar Refractivity: 83.6944 cm^3
• Polarizability: 32.31401 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.68
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3