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

• ChemBase ID: 318145
• Molecular Formular: C15H26N4O3S
• Molecular Mass: 342.45694
• Monoisotopic Mass: 342.17256171
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@H](CN(C1)Cc1nc[nH]c1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCS(=O)(=O)C)Cc1c[nH]cn1
• InChI: InChI=1S/C15H26N4O3S/c1-3-4-12-8-19(9-13-7-16-11-17-13)10-14(12)18-15(20)5-6-23(2,21)22/h7,11-12,14H,3-6,8-10H2,1-2H3,(H,16,17)(H,18,20)/t12-,14-/m0/s1
• InChIKey: BYYFJBBMBDDDSS-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.906579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7978383
• LogD (pH = 7.4): -1.03553
• Log P: -0.99427074
• Molar Refractivity: 89.2022 cm^3
• Polarizability: 35.461746 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.05
• LOG S: -2.11
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 8