(1R,2S)-N1-tert-butyl-N2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 625006
• Molecular Formular: C17H29N3O4
• Molecular Mass: 339.42986
• Monoisotopic Mass: 339.21580642
• SMILES: C1(=O)N(CCNC(=O)[C@@H]2[C@H](C(=O)NC(C)(C)C)CCCC2)CCO1
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)NCCN1CCOC1=O
• InChI: InChI=1S/C17H29N3O4/c1-17(2,3)19-15(22)13-7-5-4-6-12(13)14(21)18-8-9-20-10-11-24-16(20)23/h12-13H,4-11H2,1-3H3,(H,18,21)(H,19,22)/t12-,13+/m0/s1
• InChIKey: DPNUBBOGOQCDFX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-tert-butyl-N2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-tert-butyl-N2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-(tert-butyl)-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.258414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6936322
• LogD (pH = 7.4): 0.6936326
• Log P: 0.6936326
• Molar Refractivity: 89.2741 cm^3
• Polarizability: 34.963715 Å^3
• Polar Surface Area: 87.74 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: 1.53
• LOG S: -2.98
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6