(1R,2S)-N1-tert-butyl-N2-{3-[(pyridin-3-yl)amino]propyl}cyclohexane-1,2-dicarboxamide

• ChemBase ID: 503431
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: C(=O)([C@H]1[C@@H](C(=O)NCCCNc2cnccc2)CCCC1)NC(C)(C)C
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C20H32N4O2/c1-20(2,3)24-19(26)17-10-5-4-9-16(17)18(25)23-13-7-12-22-15-8-6-11-21-14-15/h6,8,11,14,16-17,22H,4-5,7,9-10,12-13H2,1-3H3,(H,23,25)(H,24,26)/t16-,17+/m0/s1
• InChIKey: XFPOZADPJBYKLH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-tert-butyl-N2-{3-[(pyridin-3-yl)amino]propyl}cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-tert-butyl-N2-[3-(pyridin-3-ylamino)propyl]cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-(tert-butyl)-N'-[3-(pyridin-3-ylamino)propyl]cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.483319
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.80791426
• LogD (pH = 7.4): 1.1107249
• Log P: 1.1171138
• Molar Refractivity: 104.3205 cm^3
• Polarizability: 39.88338 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.9
• LOG S: -4.3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8