N-[(1R,2R)-2-(diethylamino)cyclohexyl]-N'-(2-methylphenyl)propanediamide

• ChemBase ID: 629741
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(N[C@H]1[C@H](N(CC)CC)CCCC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1NC(=O)CC(=O)Nc1ccccc1C)CC
• InChI: InChI=1S/C20H31N3O2/c1-4-23(5-2)18-13-9-8-12-17(18)22-20(25)14-19(24)21-16-11-7-6-10-15(16)3/h6-7,10-11,17-18H,4-5,8-9,12-14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m1/s1
• InChIKey: HWVCMVTTWOSZDI-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(diethylamino)cyclohexyl]-N'-(2-methylphenyl)propanediamide
• IUPAC Traditional name: N-[(1R,2R)-2-(diethylamino)cyclohexyl]-N'-(2-methylphenyl)propanediamide
• Synonyms: N-[(1R*,2R*)-2-(diethylamino)cyclohexyl]-N'-(2-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.17617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24854657
• LogD (pH = 7.4): 0.8669385
• Log P: 3.1800687
• Molar Refractivity: 102.6249 cm^3
• Polarizability: 39.236595 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -4.42
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7