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

• ChemBase ID: 625996
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(C/C(=C/c2ccccc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C18H26N2O2S/c1-15(11-16-5-3-2-4-6-16)13-20-10-9-17(14-20)12-19-23(21,22)18-7-8-18/h2-6,11,17-19H,7-10,12-14H2,1H3/b15-11+
• InChIKey: BFPDBSMDRZDOTO-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.232358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55321866
• LogD (pH = 7.4): 1.220283
• Log P: 2.1205146
• Molar Refractivity: 95.2049 cm^3
• Polarizability: 37.63652 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -2.81
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6