(1R,3S)-7-[(2-chloro-4,6-dimethoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 577007
• Molecular Formular: C17H24ClNO4
• Molecular Mass: 341.82976
• Monoisotopic Mass: 341.13938593
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1c(cc(cc1OC)OC)Cl)CC2
• Canonical SMILES: COc1cc(Cl)c(c(c1)OC)CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C17H24ClNO4/c1-22-11-7-13(18)12(14(8-11)23-2)10-19-5-3-17(4-6-19)15(20)9-16(17)21/h7-8,15-16,20-21H,3-6,9-10H2,1-2H3/t15-,16+
• InChIKey: GANMEOGDJKMVKR-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(2-chloro-4,6-dimethoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(2-chloro-4,6-dimethoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(2-chloro-4,6-dimethoxybenzyl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.9144967
• Log P: 1.0872037
• Molar Refractivity: 89.2838 cm^3
• Polarizability: 35.15532 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.38174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5075049

供应商提供(Chembridge)

• Log P: 1.41
• LOG S: -1.89
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2