(1R,3S)-7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 707922
• Molecular Formular: C17H19F4NO4
• Molecular Mass: 377.3306728
• Monoisotopic Mass: 377.12502097
• SMILES: C(=O)(c1c(OC(C(F)F)(F)F)cccc1)N1CCC2([C@@H](C[C@@H]2O)O)CC1
• Canonical SMILES: FC(C(Oc1ccccc1C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O)(F)F)F
• InChI: InChI=1S/C17H19F4NO4/c18-15(19)17(20,21)26-11-4-2-1-3-10(11)14(25)22-7-5-16(6-8-22)12(23)9-13(16)24/h1-4,12-13,15,23-24H,5-9H2/t12-,13+
• InChIKey: CZANAYPZBLUROV-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3119003
• LogD (pH = 7.4): 1.3119004
• Log P: 1.3119004
• Molar Refractivity: 83.4704 cm^3
• Polarizability: 31.352486 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: 1.26
• LOG S: -3.03
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4