N-[(3R,4S)-4-propyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase ID: 417149
• Molecular Formular: C16H30N4O2S
• Molecular Mass: 342.5
• Monoisotopic Mass: 342.20894722
• SMILES: c1(nc(c(n1C)C)C)CN1C[C@H](NS(=O)(=O)CC)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)CC)Cc1nc(c(n1C)C)C
• InChI: InChI=1S/C16H30N4O2S/c1-6-8-14-9-20(10-15(14)18-23(21,22)7-2)11-16-17-12(3)13(4)19(16)5/h14-15,18H,6-11H2,1-5H3/t14-,15-/m0/s1
• InChIKey: PWENECGTWMRVEB-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-propyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-propyl-1-[(trimethylimidazol-2-yl)methyl]pyrrolidin-3-yl]ethanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-propyl-1-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.686108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5428501
• LogD (pH = 7.4): 0.6554277
• Log P: 0.7665081
• Molar Refractivity: 93.5724 cm^3
• Polarizability: 36.965374 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -2.58
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6