(1R,2S)-N1-tert-butyl-N2-[3-(propan-2-yloxy)propyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 630465
• Molecular Formular: C18H34N2O3
• Molecular Mass: 326.47416
• Monoisotopic Mass: 326.25694296
• SMILES: C(=O)([C@H]1[C@@H](C(=O)NCCCOC(C)C)CCCC1)NC(C)(C)C
• Canonical SMILES: CC(OCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C18H34N2O3/c1-13(2)23-12-8-11-19-16(21)14-9-6-7-10-15(14)17(22)20-18(3,4)5/h13-15H,6-12H2,1-5H3,(H,19,21)(H,20,22)/t14-,15+/m0/s1
• InChIKey: MVHWTSMVLYCPAY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-tert-butyl-N2-[3-(propan-2-yloxy)propyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-tert-butyl-N2-(3-isopropoxypropyl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-(tert-butyl)-N'-(3-isopropoxypropyl)cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7866942
• LogD (pH = 7.4): 1.7866948
• Log P: 1.7866948
• Molar Refractivity: 92.4055 cm^3
• Polarizability: 36.266632 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.79
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8