(1R,3S)-7-[(5-ethylpyridin-2-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 854243
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(cn1)CC)O
• InChI: InChI=1S/C17H26N2O2/c1-3-13-4-5-14(18-11-13)12-19-8-6-17(7-9-19)15(20)10-16(17)21-2/h4-5,11,15-16,20H,3,6-10,12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: JJMISUCOWOGTMK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(5-ethylpyridin-2-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-[(5-ethylpyridin-2-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(5-ethyl-2-pyridinyl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7392598
• LogD (pH = 7.4): 0.9019026
• Log P: 1.2634176
• Molar Refractivity: 83.2669 cm^3
• Polarizability: 32.827335 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: 0.28
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4