(3S,4S)-1-[(6-fluoroquinolin-2-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 441484
• Molecular Formular: C23H26FN5O
• Molecular Mass: 407.4838432
• Monoisotopic Mass: 407.2121387
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1nc2c(cc(cc2)F)cc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C23H26FN5O/c24-18-5-7-20-17(13-18)4-6-19(26-20)14-27-15-21(22(30)16-27)28-9-11-29(12-10-28)23-3-1-2-8-25-23/h1-8,13,21-22,30H,9-12,14-16H2/t21-,22-/m0/s1
• InChIKey: VJZYCUGRMFTTLP-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(6-fluoroquinolin-2-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(6-fluoroquinolin-2-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(6-fluoro-2-quinolinyl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184706
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11126878
• LogD (pH = 7.4): 2.1434488
• Log P: 2.6880476
• Molar Refractivity: 114.6042 cm^3
• Polarizability: 45.21334 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.43
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4