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

• ChemBase ID: 789419
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CCc2nc3c([nH]2)cccc3)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)13-10-22(11-16(13)21-26(3,24)25)18(23)9-8-17-19-14-6-4-5-7-15(14)20-17/h4-7,12-13,16,21H,8-11H2,1-3H3,(H,19,20)/t13-,16+/m0/s1
• InChIKey: HCUXEAPRZFLATC-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.386385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29015625
• LogD (pH = 7.4): 0.51947194
• Log P: 0.5238558
• Molar Refractivity: 99.0453 cm^3
• Polarizability: 40.693317 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.34
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5