N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase ID: 587562
• Molecular Formular: C13H23N5O3S
• Molecular Mass: 329.41842
• Monoisotopic Mass: 329.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCn1cnnc1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCn1cnnc1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H23N5O3S/c1-10(2)11-6-18(22(3,20)21)7-12(11)16-13(19)4-5-17-8-14-15-9-17/h8-12H,4-7H2,1-3H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: DUQXIAPDKVOYLB-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-(4H-1,2,4-triazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.850855
• LogD (pH = 7.4): -1.850583
• Log P: -1.8505795
• Molar Refractivity: 83.6525 cm^3
• Polarizability: 32.420673 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.74
• LOG S: -2.28
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5