(1R,3S)-7-(4-hydroxy-3-methoxybenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 570530
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCC2(CC1)[C@H](O)C[C@]2(C)OC
• InChI: InChI=1S/C18H25NO5/c1-17(24-3)11-15(21)18(17)6-8-19(9-7-18)16(22)12-4-5-13(20)14(10-12)23-2/h4-5,10,15,20-21H,6-9,11H2,1-3H3/t15-,17+/m1/s1
• InChIKey: PSABBJLONIGHCP-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(4-hydroxy-3-methoxybenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(4-hydroxy-3-methoxybenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(4-hydroxy-3-methoxybenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.946387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6174094
• LogD (pH = 7.4): 0.60548264
• Log P: 0.6175638
• Molar Refractivity: 89.7152 cm^3
• Polarizability: 34.597767 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.28
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 3