(1R,3S)-7-[(5-chloro-2,3-dimethoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 515774
• Molecular Formular: C17H24ClNO4
• Molecular Mass: 341.82976
• Monoisotopic Mass: 341.13938593
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1c(c(cc(c1)Cl)OC)OC)CC2
• Canonical SMILES: COc1c(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)cc(cc1OC)Cl
• InChI: InChI=1S/C17H24ClNO4/c1-22-13-8-12(18)7-11(16(13)23-2)10-19-5-3-17(4-6-19)14(20)9-15(17)21/h7-8,14-15,20-21H,3-6,9-10H2,1-2H3/t14-,15+
• InChIKey: ABEZBNLSSBYBAL-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(5-chloro-2,3-dimethoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(5-chloro-2,3-dimethoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(5-chloro-2,3-dimethoxybenzyl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5724441
• LogD (pH = 7.4): 0.8912165
• Log P: 1.0872037
• Molar Refractivity: 89.2838 cm^3
• Polarizability: 35.14393 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -1.79
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4