(3S,4S)-1-(benzenesulfonyl)-4-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}pyrrolidin-3-ol

• ChemBase ID: 473411
• Molecular Formular: C21H28N2O5S
• Molecular Mass: 420.52242
• Monoisotopic Mass: 420.17189301
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(CCc1cc(c(cc1)OC)OC)C)c1ccccc1
• Canonical SMILES: COc1cc(CCN([C@H]2CN(C[C@@H]2O)S(=O)(=O)c2ccccc2)C)ccc1OC
• InChI: InChI=1S/C21H28N2O5S/c1-22(12-11-16-9-10-20(27-2)21(13-16)28-3)18-14-23(15-19(18)24)29(25,26)17-7-5-4-6-8-17/h4-10,13,18-19,24H,11-12,14-15H2,1-3H3/t18-,19-/m0/s1
• InChIKey: QORMGZKGCMPERE-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.017593136
• LogD (pH = 7.4): 1.6515559
• Log P: 2.0009723
• Molar Refractivity: 111.9861 cm^3
• Polarizability: 44.477356 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.26
• LOG S: -2.53
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5