(3S,4S)-1-(benzenesulfonyl)-4-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)pyrrolidin-3-ol

• ChemBase ID: 631711
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(Cc1cc(n2nc(cc2C)C)ccc1)C)c1ccccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccccc1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H28N4O3S/c1-17-12-18(2)27(24-17)20-9-7-8-19(13-20)14-25(3)22-15-26(16-23(22)28)31(29,30)21-10-5-4-6-11-21/h4-13,22-23,28H,14-16H2,1-3H3/t22-,23-/m0/s1
• InChIKey: OWYVVJIGDGAICV-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amino)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl](methyl)amino]-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43527249
• LogD (pH = 7.4): 2.0806067
• Log P: 2.4444036
• Molar Refractivity: 122.4076 cm^3
• Polarizability: 48.256474 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.86
• LOG S: -4.2
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5