{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(dicyclopropylmethyl)methylamine

• ChemBase ID: 816748
• Molecular Formular: C21H33N3O3S
• Molecular Mass: 407.57002
• Monoisotopic Mass: 407.22426293
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C(C1CC1)C1CC1)C)CC1OCCC1
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H33N3O3S/c1-23(20(16-6-7-16)17-8-9-17)12-18-11-22-21(28(25,26)14-15-4-5-15)24(18)13-19-3-2-10-27-19/h11,15-17,19-20H,2-10,12-14H2,1H3
• InChIKey: YMSHPSQUCCBBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(dicyclopropylmethyl)methylamine
• IUPAC Traditional name: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(dicyclopropylmethyl)methylamine
• Synonyms: 1,1-dicyclopropyl-N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.54569227
• LogD (pH = 7.4): 2.1377075
• Log P: 2.4366853
• Molar Refractivity: 109.4745 cm^3
• Polarizability: 43.682945 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.52
• LOG S: -1.57
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10