(1R,3S)-7-[(3,4,5-trimethoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 607103
• Molecular Formular: C18H27NO5
• Molecular Mass: 337.41068
• Monoisotopic Mass: 337.18892297
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)cc(c1OC)OC
• InChI: InChI=1S/C18H27NO5/c1-22-13-8-12(9-14(23-2)17(13)24-3)11-19-6-4-18(5-7-19)15(20)10-16(18)21/h8-9,15-16,20-21H,4-7,10-11H2,1-3H3/t15-,16+
• InChIKey: RPIXXBYBLSXZSV-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(3,4,5-trimethoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(3,4,5-trimethoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(3,4,5-trimethoxybenzyl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38174
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.863535
• LogD (pH = 7.4): -0.15594146
• Log P: 0.32548776
• Molar Refractivity: 90.9422 cm^3
• Polarizability: 35.783928 Å^3
• Polar Surface Area: 71.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.08
• LOG S: -0.72
• Polar Surface Area: 71.39 Å^2
• Rotatable Bonds: 5