(1R,3S)-3-(2-hydroxyethoxy)-7-[1-(4-methoxyphenyl)piperidin-4-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 502953
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C1CCN(c3ccc(cc3)OC)CC1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C1CCN(CC1)c1ccc(cc1)OC)O
• InChI: InChI=1S/C22H34N2O4/c1-27-19-4-2-17(3-5-19)23-10-6-18(7-11-23)24-12-8-22(9-13-24)20(26)16-21(22)28-15-14-25/h2-5,18,20-21,25-26H,6-16H2,1H3/t20-,21+/m1/s1
• InChIKey: YEIKKBXLKOWUNM-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-hydroxyethoxy)-7-[1-(4-methoxyphenyl)piperidin-4-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-hydroxyethoxy)-7-[1-(4-methoxyphenyl)piperidin-4-yl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[1-(4-methoxyphenyl)piperidin-4-yl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546947
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6285324
• LogD (pH = 7.4): -1.3168607
• Log P: 0.787308
• Molar Refractivity: 110.3963 cm^3
• Polarizability: 42.88428 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -1.91
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6