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

• ChemBase ID: 543254
• Molecular Formular: C22H36FN3O2
• Molecular Mass: 393.5385432
• Monoisotopic Mass: 393.27915563
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCC(CN1CCOCC1)(C)C)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C22H36FN3O2/c1-22(2,16-26-8-10-28-11-9-26)15-24-13-17-12-18(14-27)25(3)21(17)19-6-4-5-7-20(19)23/h4-7,17-18,21,24,27H,8-16H2,1-3H3/t17-,18+,21-/m1/s1
• InChIKey: QZVPJHPXHCLRTJ-LVCYWYKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-4-({[2,2-dimethyl-3-(morpholin-4-yl)propyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-4-({[2,2-dimethyl-3-(morpholin-4-yl)propyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-4-({[2,2-dimethyl-3-(4-morpholinyl)propyl]amino}methyl)-5-(2-fluorophenyl)-1-methyl-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.579735
• LogD (pH = 7.4): -1.0623381
• Log P: 2.0199027
• Molar Refractivity: 111.4427 cm^3
• Polarizability: 43.87323 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -0.69
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 8