(1S,2R)-N2-butyl-N1-[(4,6-dimethylpyridin-2-yl)methyl]-N1-methylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 459236
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCCC)CCCC1)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-5-6-11-22-20(25)18-9-7-8-10-19(18)21(26)24(4)14-17-13-15(2)12-16(3)23-17/h12-13,18-19H,5-11,14H2,1-4H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: BHPAQFAVLRZPCV-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N2-butyl-N1-[(4,6-dimethylpyridin-2-yl)methyl]-N1-methylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N2-butyl-N1-[(4,6-dimethylpyridin-2-yl)methyl]-N1-methylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N'-butyl-N-[(4,6-dimethyl-2-pyridinyl)methyl]-N-methyl-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.527593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3698368
• LogD (pH = 7.4): 2.7199786
• Log P: 2.7270072
• Molar Refractivity: 103.8601 cm^3
• Polarizability: 40.423965 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -2.41
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7