N-[(3S,4R)-4-propyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 822855
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C18H28N2O3S/c1-6-7-15-10-20(11-17(15)19-24(5,22)23)18(21)16-9-13(3)12(2)8-14(16)4/h8-9,15,17,19H,6-7,10-11H2,1-5H3/t15-,17-/m1/s1
• InChIKey: ITKNHGQIIRXWRU-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-4-propyl-1-(2,4,5-trimethylbenzoyl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.533001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.645063
• LogD (pH = 7.4): 2.6447835
• Log P: 2.6450667
• Molar Refractivity: 97.233 cm^3
• Polarizability: 37.778606 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.73
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4