(1R,3S)-3-(2-aminoethoxy)-7-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 841107
• Molecular Formular: C19H25FN4O3
• Molecular Mass: 376.4252032
• Monoisotopic Mass: 376.1910689
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1nc2n(c1F)cccc2C)O
• InChI: InChI=1S/C19H25FN4O3/c1-12-3-2-7-24-16(20)15(22-17(12)24)18(26)23-8-4-19(5-9-23)13(25)11-14(19)27-10-6-21/h2-3,7,13-14,25H,4-6,8-11,21H2,1H3/t13-,14+/m1/s1
• InChIKey: VBWZJZVDPFDBRV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.264911
• LogD (pH = 7.4): -2.288771
• Log P: -0.28171867
• Molar Refractivity: 99.3012 cm^3
• Polarizability: 37.4333 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.48
• LOG S: -2.85
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4