(1R,2S)-N1-tert-butyl-N2-(2-methanesulfonylethyl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 415789
• Molecular Formular: C15H28N2O4S
• Molecular Mass: 332.45882
• Monoisotopic Mass: 332.17697839
• SMILES: S(=O)(=O)(CCNC(=O)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1)C
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)NCCS(=O)(=O)C
• InChI: InChI=1S/C15H28N2O4S/c1-15(2,3)17-14(19)12-8-6-5-7-11(12)13(18)16-9-10-22(4,20)21/h11-12H,5-10H2,1-4H3,(H,16,18)(H,17,19)/t11-,12+/m0/s1
• InChIKey: BXILQFKLMSYWAE-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31998035
• LogD (pH = 7.4): -0.3199799
• Log P: -0.3199799
• Molar Refractivity: 85.3966 cm^3
• Polarizability: 34.2766 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -2.07
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6