2-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-5-fluoro-1H-indole

• ChemBase ID: 762558
• Molecular Formular: C23H28FN3O3
• Molecular Mass: 413.4851232
• Monoisotopic Mass: 413.21146999
• SMILES: C1(C2(C1)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)F)CC2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CC21CCN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C23H28FN3O3/c1-14-12-27(13-15(2)30-14)21(28)18-11-23(18)5-7-26(8-6-23)22(29)20-10-16-9-17(24)3-4-19(16)25-20/h3-4,9-10,14-15,18,25H,5-8,11-13H2,1-2H3/t14-,15+,18?
• InChIKey: VOXPUAWXPYZKHD-MVVMVCHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-5-fluoro-1H-indole
• IUPAC Traditional name: 2-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-5-fluoro-1H-indole
• Synonyms: 2-[(1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)carbonyl]-5-fluoro-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.401699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.884209
• LogD (pH = 7.4): 1.8842095
• Log P: 1.8842133
• Molar Refractivity: 111.2413 cm^3
• Polarizability: 43.536125 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -5.28
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2