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

• ChemBase ID: 600997
• Molecular Formular: C15H26N4O3S
• Molecular Mass: 342.45694
• Monoisotopic Mass: 342.17256171
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)CCCn2cncc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)CCCn1ccnc1
• InChI: InChI=1S/C15H26N4O3S/c1-3-5-13-10-19(11-14(13)17-23(2,21)22)15(20)6-4-8-18-9-7-16-12-18/h7,9,12-14,17H,3-6,8,10-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: XUXPUHRSDPJPID-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97678506
• LogD (pH = 7.4): -0.5128966
• Log P: -0.443917
• Molar Refractivity: 88.2437 cm^3
• Polarizability: 35.08714 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.27
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7