[(2S,4R,5R)-4-[({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 387638
• Molecular Formular: C22H33FN4O
• Molecular Mass: 388.5220232
• Monoisotopic Mass: 388.26383992
• SMILES: n1(nc(c(c1C)CNC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1)C)C(C)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C22H33FN4O/c1-14(2)27-16(4)20(15(3)25-27)12-24-11-17-10-18(13-28)26(5)22(17)19-8-6-7-9-21(19)23/h6-9,14,17-18,22,24,28H,10-13H2,1-5H3/t17-,18+,22-/m1/s1
• InChIKey: CSBWIWMEDWOQPU-KGVIQGDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-4-[({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-5-(2-fluorophenyl)-4-({[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-1-methylpyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-4-({[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-methyl-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2500732
• LogD (pH = 7.4): 0.11772012
• Log P: 2.4447713
• Molar Refractivity: 123.149 cm^3
• Polarizability: 43.017227 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -3.8
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6