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

• ChemBase ID: 570872
• Molecular Formular: C22H33ClN4O
• Molecular Mass: 404.97662
• Monoisotopic Mass: 404.23428938
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1c(nn(c1)CC)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cn(nc1C)CC)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H33ClN4O/c1-5-26-14-19(16(3)25-26)13-24-12-18-11-22(4,15-28)27(6-2)21(18)17-7-9-20(23)10-8-17/h7-10,14,18,21,24,28H,5-6,11-13,15H2,1-4H3/t18-,21+,22+/m1/s1
• InChIKey: LWGRLJBYRBHIRN-COPCDDAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-4-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methyl-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1423693
• LogD (pH = 7.4): 0.41615775
• Log P: 2.9273622
• Molar Refractivity: 127.5557 cm^3
• Polarizability: 45.30738 Å^3
• Polar Surface Area: 53.32 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: 3.81
• LOG S: -4.05
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6