(1r,4r)-4-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 325645
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: c1(C(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C19H28N2O3/c1-13-5-4-6-16(11-13)17(21(2)3)18(22)20-12-14-7-9-15(10-8-14)19(23)24/h4-6,11,14-15,17H,7-10,12H2,1-3H3,(H,20,22)(H,23,24)/t14-,15-,17?
• InChIKey: JSTOJGPJQXOMHL-SWHGDLNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclohexane-1-carboxylic acid
• Synonyms: trans-4-({[(dimethylamino)(3-methylphenyl)acetyl]amino}methyl)cyclohexanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0002236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21568507
• LogD (pH = 7.4): -0.031572428
• Log P: 0.21267933
• Molar Refractivity: 94.1756 cm^3
• Polarizability: 36.703815 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -3.71
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6