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

• ChemBase ID: 652681
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C18H25FN2O3/c1-21(2)16(13-7-9-15(19)10-8-13)17(22)20-11-12-3-5-14(6-4-12)18(23)24/h7-10,12,14,16H,3-6,11H2,1-2H3,(H,20,22)(H,23,24)/t12-,14-,16?
• InChIKey: AVIAGLSNINOMDS-OFCDMGMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0009365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07118559
• LogD (pH = 7.4): -0.48448902
• Log P: -0.087023966
• Molar Refractivity: 89.3508 cm^3
• Polarizability: 34.63274 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: 2.03
• LOG S: -3.39
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6