(1R,3S)-7-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 865155
• Molecular Formular: C18H25ClFNO3
• Molecular Mass: 357.8474032
• Monoisotopic Mass: 357.15069957
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(Cc1cc(c(c(c1)Cl)OC)F)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)Cc1cc(F)c(c(c1)Cl)OC)O
• InChI: InChI=1S/C18H25ClFNO3/c1-3-24-16-10-15(22)18(16)4-6-21(7-5-18)11-12-8-13(19)17(23-2)14(20)9-12/h8-9,15-16,22H,3-7,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: WKRNAZVEUNFKJP-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(3-chloro-5-fluoro-4-methoxybenzyl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63403225
• LogD (pH = 7.4): 2.1536477
• Log P: 2.3875113
• Molar Refractivity: 92.5368 cm^3
• Polarizability: 36.083313 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -2.41
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5