(2R,6R)-1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 487769
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: c1(n(c(CN2[C@@H](C=CC[C@H]2CC=C)C)cn1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1cnc(n1CC(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C18H29N3O2S/c1-6-8-16-10-7-9-15(4)20(16)13-17-11-19-18(24(5,22)23)21(17)12-14(2)3/h6-7,9,11,14-16H,1,8,10,12-13H2,2-5H3/t15-,16-/m1/s1
• InChIKey: MRQZWCOPPOCVPO-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2R,6R)-1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• Synonyms: (2R*,6R*)-2-allyl-1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-6-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311184
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.371603
• LogD (pH = 7.4): 2.8384886
• Log P: 2.8493166
• Molar Refractivity: 100.6621 cm^3
• Polarizability: 39.151268 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.55
• LOG S: -1.37
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5