5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazole

• ChemBase ID: 760538
• Molecular Formular: C22H35N3O3S
• Molecular Mass: 421.5966
• Monoisotopic Mass: 421.239913
• SMILES: c1(n(c(cn1)CN1C(CC=C)(CC=C)CCC1)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCCC1(CC=C)CC=C
• InChI: InChI=1S/C22H35N3O3S/c1-4-10-22(11-5-2)12-8-13-24(22)17-19-16-23-21(29(26,27)15-6-3)25(19)18-20-9-7-14-28-20/h4-5,16,20H,1-2,6-15,17-18H2,3H3
• InChIKey: DFXSNBGKWPFIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazole
• IUPAC Traditional name: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazole
• Synonyms: 5-[(2,2-diallyl-1-pyrrolidinyl)methyl]-2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0140927
• LogD (pH = 7.4): 3.2440126
• Log P: 3.3436723
• Molar Refractivity: 118.1871 cm^3
• Polarizability: 46.48362 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.7
• LOG S: -1.79
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9