(2R)-2-amino-2-cyclohexyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 693605
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)[C@@H](C1CCCCC1)N
• Canonical SMILES: C=CCN(C(=O)[C@@H](C1CCCCC1)N)Cc1ccccc1C
• InChI: InChI=1S/C19H28N2O/c1-3-13-21(14-17-12-8-7-9-15(17)2)19(22)18(20)16-10-5-4-6-11-16/h3,7-9,12,16,18H,1,4-6,10-11,13-14,20H2,2H3/t18-/m1/s1
• InChIKey: PVKPWUVNBJFRTQ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-cyclohexyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: (2R)-2-amino-2-cyclohexyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• Synonyms: (2R)-N-allyl-2-amino-2-cyclohexyl-N-(2-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0778189
• LogD (pH = 7.4): 2.6691947
• Log P: 3.788318
• Molar Refractivity: 91.9258 cm^3
• Polarizability: 35.98326 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.18
• LOG S: -4.96
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 6