(3S,4S)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol

• ChemBase ID: 409202
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1C[C@H](N2Cc3c(CC2)cccc3)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCc2c(C1)cccc2)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C21H21FN4O2/c22-20-19(23-18-7-3-4-9-26(18)20)21(28)25-12-16(17(27)13-25)24-10-8-14-5-1-2-6-15(14)11-24/h1-7,9,16-17,27H,8,10-13H2/t16-,17-/m0/s1
• InChIKey: ZUIUVVPNGIQKLM-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27748224
• LogD (pH = 7.4): 1.2642909
• Log P: 1.5157716
• Molar Refractivity: 104.2121 cm^3
• Polarizability: 38.905388 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.67
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 2