N-[(3S,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 394110
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C17H27N3O4S/c1-6-7-13-8-20(9-14(13)19-25(5,23)24)17(22)15-10(2)16(12(4)21)18-11(15)3/h13-14,18-19H,6-9H2,1-5H3/t13-,14-/m1/s1
• InChIKey: YXJHXXKTTZXOCR-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.37503165
• Log P: 0.37531808
• Molar Refractivity: 97.3394 cm^3
• Polarizability: 37.525265 Å^3
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.527977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37531435

供应商提供(Chembridge)

• Log P: 0.78
• LOG S: -2.56
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2