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

• ChemBase ID: 477592
• Molecular Formular: C20H29ClN4O
• Molecular Mass: 376.92346
• Monoisotopic Mass: 376.20298925
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1cn(nc1)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cnn(c1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4O/c1-4-25-19(16-5-7-18(21)8-6-16)17(9-20(25,2)14-26)12-22-10-15-11-23-24(3)13-15/h5-8,11,13,17,19,22,26H,4,9-10,12,14H2,1-3H3/t17-,19+,20+/m1/s1
• InChIKey: XJBHIZIWSSDBAP-HOJAQTOUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.617412
• LogD (pH = 7.4): -0.039573725
• Log P: 2.4391842
• Molar Refractivity: 118.2156 cm^3
• Polarizability: 41.704163 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: 3.06
• LOG S: -3.28
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6