N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

• ChemBase ID: 467426
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C16H24N2O3S/c1-13(9-15-3-2-8-21-15)11-18-7-6-14(12-18)10-17-22(19,20)16-4-5-16/h2-3,8-9,14,16-17H,4-7,10-12H2,1H3/b13-9+
• InChIKey: SXWUCWLHANHMLL-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.231427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0379499
• LogD (pH = 7.4): 0.67788655
• Log P: 1.1807612
• Molar Refractivity: 87.5958 cm^3
• Polarizability: 34.517 Å^3
• Polar Surface Area: 62.55 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: 2.17
• LOG S: -2.41
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6