1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase ID: 685827
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)COc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C18H25NO5/c1-22-13-4-3-5-14(10-13)24-12-17(21)19-8-6-18(7-9-19)15(20)11-16(18)23-2/h3-5,10,15-16,20H,6-9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: PWPCTGHGMJVYNL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-(3-methoxyphenoxy)ethanone
• Synonyms: (1R*,3S*)-3-methoxy-7-[(3-methoxyphenoxy)acetyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.676421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30328158
• LogD (pH = 7.4): 0.30328158
• Log P: 0.30328158
• Molar Refractivity: 88.3877 cm^3
• Polarizability: 34.878185 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -2.19
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5