[(3R,4R)-4-[(dimethylamino)methyl]-1-(2-ethoxy-5-methylbenzenesulfonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 524374
• Molecular Formular: C17H28N2O4S
• Molecular Mass: 356.48022
• Monoisotopic Mass: 356.17697839
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(C)C)c1c(ccc(c1)C)OCC
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1C[C@H]([C@H](C1)CO)CN(C)C)C
• InChI: InChI=1S/C17H28N2O4S/c1-5-23-16-7-6-13(2)8-17(16)24(21,22)19-10-14(9-18(3)4)15(11-19)12-20/h6-8,14-15,20H,5,9-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: YGRJJUQMAYTPSB-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2-ethoxy-5-methylbenzenesulfonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2-ethoxy-5-methylbenzenesulfonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2-ethoxy-5-methylphenyl)sulfonyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4156685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4994872
• LogD (pH = 7.4): -1.0159463
• Log P: 0.79343265
• Molar Refractivity: 96.1331 cm^3
• Polarizability: 37.893356 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -2.15
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6