2-chloro-4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenol

• ChemBase ID: 550132
• Molecular Formular: C16H26ClN3O3S
• Molecular Mass: 375.91394
• Monoisotopic Mass: 375.13834039
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(c(cc1)O)Cl)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C16H26ClN3O3S/c1-11(2)13-9-20(8-12-5-6-16(21)14(17)7-12)10-15(13)18-24(22,23)19(3)4/h5-7,11,13,15,18,21H,8-10H2,1-4H3/t13-,15+/m0/s1
• InChIKey: LNTQLBBTYNYZMU-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-chloro-4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}phenol
• Synonyms: N'-[(3S*,4R*)-1-(3-chloro-4-hydroxybenzyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.025918
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09216672
• LogD (pH = 7.4): 1.5175161
• Log P: 1.4668609
• Molar Refractivity: 97.0817 cm^3
• Polarizability: 38.89613 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -1.81
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4