3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase ID: 775273
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N[C@@H]2[C@H](CN(C2)C)OCC)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N[C@H]1CN(C[C@@H]1OCC)C
• InChI: InChI=1S/C17H28N4O4S/c1-4-10-18-26(23,24)14-8-6-13(7-9-14)19-17(22)20-15-11-21(3)12-16(15)25-5-2/h6-9,15-16,18H,4-5,10-12H2,1-3H3,(H2,19,20,22)/t15-,16-/m0/s1
• InChIKey: RKNXFJWDGUBFIE-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC Traditional name: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(propylsulfamoyl)phenyl]urea
• Synonyms: 4-[({[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.197492
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0797606
• LogD (pH = 7.4): 0.6204687
• Log P: 1.0866101
• Molar Refractivity: 102.0042 cm^3
• Polarizability: 39.725105 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.91
• LOG S: -3.63
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7