N-[(3S,4R)-1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 625743
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[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)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H23N5O3S/c1-3-6-12-9-20(10-15(12)19-25(2,23)24)16(22)11-21-17-13-7-4-5-8-14(13)18-21/h4-5,7-8,12,15,19H,3,6,9-11H2,1-2H3/t12-,15-/m1/s1
• InChIKey: VGMYRNHEEOSCFE-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(1,2,3-benzotriazol-2-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.53531
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4385364
• LogD (pH = 7.4): 0.43825868
• Log P: 0.43854034
• Molar Refractivity: 104.476 cm^3
• Polarizability: 37.995857 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.56
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5