(1S,2R)-N1,N2-dimethyl-N1-(quinolin-5-ylmethyl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 593299
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC)CCCC1)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H25N3O2/c1-21-19(24)16-8-3-4-9-17(16)20(25)23(2)13-14-7-5-11-18-15(14)10-6-12-22-18/h5-7,10-12,16-17H,3-4,8-9,13H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: WGLVIZWEJSNJKV-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1,N2-dimethyl-N1-(quinolin-5-ylmethyl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1,N2-dimethyl-N1-(quinolin-5-ylmethyl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N,N'-dimethyl-N-(5-quinolinylmethyl)-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.85332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0340862
• LogD (pH = 7.4): 2.0519388
• Log P: 2.0521717
• Molar Refractivity: 96.9542 cm^3
• Polarizability: 38.891556 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.57
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4