N-[(3S,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 857513
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H26N2O4S/c1-11(2)15-9-21(10-16(15)20-26(5,23)24)19(22)18-13(4)14-7-6-12(3)8-17(14)25-18/h6-8,11,15-16,20H,9-10H2,1-5H3/t15-,16+/m0/s1
• InChIKey: KRHAMKOEQDEPKJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0532155
• LogD (pH = 7.4): 2.052835
• Log P: 2.0532203
• Molar Refractivity: 100.858 cm^3
• Polarizability: 40.394573 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.44
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3