N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-1H-imidazole-4-sulfonamide

• ChemBase ID: 610036
• Molecular Formular: C16H26N4O2S
• Molecular Mass: 338.46824
• Monoisotopic Mass: 338.17764709
• SMILES: S(=O)(=O)(c1ncn(c1)C)N[C@@H]1[C@@H](C2CC2)CN(C1)CC1CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC1CCC1
• InChI: InChI=1S/C16H26N4O2S/c1-19-10-16(17-11-19)23(21,22)18-15-9-20(7-12-3-2-4-12)8-14(15)13-5-6-13/h10-15,18H,2-9H2,1H3/t14-,15+/m1/s1
• InChIKey: AWLICXUWZWINMI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide
• Synonyms: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-1-methyl-1H-imidazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.96354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6087557
• LogD (pH = 7.4): 0.07069738
• Log P: 0.8796291
• Molar Refractivity: 90.1701 cm^3
• Polarizability: 35.654263 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -1.57
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5