N-[(3S,4R)-1-(5-methyl-1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 832589
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1oc2c(n1)cc(cc2)C
• InChI: InChI=1S/C16H23N3O3S/c1-4-5-12-9-19(10-14(12)18-23(3,20)21)16-17-13-8-11(2)6-7-15(13)22-16/h6-8,12,14,18H,4-5,9-10H2,1-3H3/t12-,14-/m1/s1
• InChIKey: UEYGOFLXFLJHTI-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4375725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4591315
• LogD (pH = 7.4): 2.4587922
• Log P: 2.459145
• Molar Refractivity: 88.8458 cm^3
• Polarizability: 36.040195 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.26
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4