(3S,4S)-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 518307
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)OC(C)C)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O3/c1-14(2)27-19-13-24(12-18(19)25)21(26)16-8-9-20-22-17(11-23(20)10-16)15-6-4-3-5-7-15/h3-11,14,18-19,25H,12-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: VAUJYOPTTUYIPB-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-isopropoxy-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-isopropoxy-1-[(2-phenylimidazo[1,2-a]pyridin-6-yl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7703285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8875442
• LogD (pH = 7.4): 2.071945
• Log P: 2.074932
• Molar Refractivity: 103.447 cm^3
• Polarizability: 40.541607 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.58
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4