(1R,2S)-N1-tert-butyl-N2-[2-(1H-imidazol-4-yl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 590797
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: C(=O)([C@H]1[C@@H](C(=O)NCCc2nc[nH]c2)CCCC1)NC(C)(C)C
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H28N4O2/c1-17(2,3)21-16(23)14-7-5-4-6-13(14)15(22)19-9-8-12-10-18-11-20-12/h10-11,13-14H,4-9H2,1-3H3,(H,18,20)(H,19,22)(H,21,23)/t13-,14+/m0/s1
• InChIKey: KNTBKBAKHHYQNF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-tert-butyl-N2-[2-(1H-imidazol-4-yl)ethyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-tert-butyl-N2-[2-(1H-imidazol-4-yl)ethyl]cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-(tert-butyl)-N'-[2-(1H-imidazol-4-yl)ethyl]cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3
• Log P: 0.89

JChem

• Molar Refractivity: 89.0738 cm^3
• Polarizability: 34.622784 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.099183
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.13571481
• LogD (pH = 7.4): 0.8727884
• Log P: 0.9248153