1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase ID: 696201
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)CCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C18H25NO4/c1-23-14-5-3-2-4-13(14)6-7-17(22)19-10-8-18(9-11-19)15(20)12-16(18)21/h2-5,15-16,20-21H,6-12H2,1H3/t15-,16+
• InChIKey: MJFXXBFPYOSSSE-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methoxyphenyl)propan-1-one
• Synonyms: (1R*,3S*)-7-[3-(2-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42215985
• LogD (pH = 7.4): 0.42215994
• Log P: 0.42216
• Molar Refractivity: 86.9973 cm^3
• Polarizability: 34.105103 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.51
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4