(1R,3S)-7-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 511290
• Molecular Formular: C18H23FN2O2
• Molecular Mass: 318.3858232
• Monoisotopic Mass: 318.17435621
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C18H23FN2O2/c1-11-13-8-12(19)2-3-14(13)20-15(11)10-21-6-4-18(5-7-21)16(22)9-17(18)23/h2-3,8,16-17,20,22-23H,4-7,9-10H2,1H3/t16-,17+
• InChIKey: HVZBCOTWKXGVSA-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.380126
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2544696
• LogD (pH = 7.4): 0.5166348
• Log P: 1.473388
• Molar Refractivity: 87.7742 cm^3
• Polarizability: 34.821064 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.16
• LOG S: -1.5
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 2