1-[1'-(5-fluoropyrimidin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase ID: 837149
• Molecular Formular: C17H21FN6O2
• Molecular Mass: 360.3860432
• Monoisotopic Mass: 360.17100216
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1ncc(cn1)F)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncc(cn1)F)nc[nH]2
• InChI: InChI=1S/C17H21FN6O2/c1-26-10-14(25)24-5-2-13-15(22-11-21-13)17(24)3-6-23(7-4-17)16-19-8-12(18)9-20-16/h8-9,11H,2-7,10H2,1H3,(H,21,22)
• InChIKey: FMJWBGSHDJTQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(5-fluoropyrimidin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[1'-(5-fluoropyrimidin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• Synonyms: 1'-(5-fluoropyrimidin-2-yl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7489026
• LogD (pH = 7.4): -0.3064373
• Log P: -0.2943435
• Molar Refractivity: 93.8715 cm^3
• Polarizability: 34.731735 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -2.82
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3