N-[(3S,4R)-1-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 417924
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCn2cnc3c2cccc3)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C18H26N4O3S/c1-3-6-14-11-22(12-16(14)20-26(2,24)25)18(23)9-10-21-13-19-15-7-4-5-8-17(15)21/h4-5,7-8,13-14,16,20H,3,6,9-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: GPHIBKASBXZWEZ-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(1,3-benzodiazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[3-(1H-benzimidazol-1-yl)propanoyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.368016
• LogD (pH = 7.4): 0.6655573
• Log P: 0.67215
• Molar Refractivity: 99.4444 cm^3
• Polarizability: 40.69358 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.45
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6