N-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 817847
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H](c2oc(cc2)C)[C@@H](NC(=O)C)C1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1c1ccc(o1)C)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N3O4S/c1-12-6-7-16(23-12)14-10-19(11-15(14)17-13(2)20)8-5-9-24(21,22)18(3)4/h6-7,14-15H,5,8-11H2,1-4H3,(H,17,20)/t14-,15-/m0/s1
• InChIKey: QJYDTRKEJUZPDM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3R*,4S*)-1-{3-[(dimethylamino)sulfonyl]propyl}-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.118407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0563748
• LogD (pH = 7.4): -1.3614724
• Log P: -0.90893203
• Molar Refractivity: 92.674 cm^3
• Polarizability: 36.589672 Å^3
• Polar Surface Area: 82.86 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: 0.91
• LOG S: -2.58
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6