{[(3S,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase ID: 478404
• Molecular Formular: C17H28FN3O3S
• Molecular Mass: 373.4859232
• Monoisotopic Mass: 373.18354099
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(ccc(c1)OC)F)C(C)C)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C)F
• InChI: InChI=1S/C17H28FN3O3S/c1-12(2)15-10-21(11-17(15)19-25(22,23)20(3)4)9-13-8-14(24-5)6-7-16(13)18/h6-8,12,15,17,19H,9-11H2,1-5H3/t15-,17+/m0/s1
• InChIKey: UXMMPDPLPLCBGD-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(3S,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-[(3S*,4R*)-1-(2-fluoro-5-methoxybenzyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.703685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15623786
• LogD (pH = 7.4): 1.3451811
• Log P: 1.5669857
• Molar Refractivity: 96.9756 cm^3
• Polarizability: 38.58642 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -2.57
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5