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

• ChemBase ID: 603543
• Molecular Formular: C15H26N4O3S
• Molecular Mass: 342.45694
• Monoisotopic Mass: 342.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)NC(=O)CCCn1cncc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCCn1cncc1)S(=O)(=O)C
• InChI: InChI=1S/C15H26N4O3S/c1-3-5-13-10-19(23(2,21)22)11-14(13)17-15(20)6-4-8-18-9-7-16-12-18/h7,9,12-14H,3-6,8,10-11H2,1-2H3,(H,17,20)/t13-,14-/m0/s1
• InChIKey: UBKPOHCBXZXCCK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]butanamide
• IUPAC Traditional name: 4-(imidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]butanamide
• Synonyms: 4-(1H-imidazol-1-yl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.266014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9767815
• LogD (pH = 7.4): -0.51261526
• 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: 0.32
• LOG S: -3.28
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7