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

• ChemBase ID: 825053
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C16H23N5O3S/c1-11(2)12-8-20(9-15(12)19-25(3,23)24)16(22)10-21-17-13-6-4-5-7-14(13)18-21/h4-7,11-12,15,19H,8-10H2,1-3H3/t12-,15+/m0/s1
• InChIKey: SFXBQULBCDVXHE-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28098556
• LogD (pH = 7.4): 0.28060803
• Log P: 0.28099078
• Molar Refractivity: 104.4236 cm^3
• Polarizability: 37.995857 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.39
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4