[(2S,4R)-1-(2,5-dimethoxybenzenesulfonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase ID: 515672
• Molecular Formular: C15H24N2O5S
• Molecular Mass: 344.42646
• Monoisotopic Mass: 344.14059288
• SMILES: S(=O)(=O)(N1C[C@@H](C[C@H]1CO)N(C)C)c1cc(ccc1OC)OC
• Canonical SMILES: OC[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(OC)ccc1OC)N(C)C
• InChI: InChI=1S/C15H24N2O5S/c1-16(2)11-7-12(10-18)17(9-11)23(19,20)15-8-13(21-3)5-6-14(15)22-4/h5-6,8,11-12,18H,7,9-10H2,1-4H3/t11-,12+/m1/s1
• InChIKey: SIUZERWLLQYXKT-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-1-(2,5-dimethoxybenzenesulfonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-1-(2,5-dimethoxybenzenesulfonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• Synonyms: [(2S,4R)-1-[(2,5-dimethoxyphenyl)sulfonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060694
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0481503
• LogD (pH = 7.4): -0.37050167
• Log P: 0.04779763
• Molar Refractivity: 87.4839 cm^3
• Polarizability: 35.00515 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.82
• LOG S: -1.41
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5