N-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 710298
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)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)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H21N5O3S/c1-3-4-11-8-20(9-14(11)18-24(2,22)23)15(21)10-5-6-12-13(7-10)17-19-16-12/h5-7,11,14,18H,3-4,8-9H2,1-2H3,(H,16,17,19)/t11-,14-/m1/s1
• InChIKey: YKUGIJPGCULFJM-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.204363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43200213
• LogD (pH = 7.4): 0.37118956
• Log P: 0.43283895
• Molar Refractivity: 90.1095 cm^3
• Polarizability: 35.956387 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.18
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4