(1r,4r)-4-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 780940
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C19H25NO3/c21-18(11-16-10-9-14-3-1-2-4-17(14)16)20-12-13-5-7-15(8-6-13)19(22)23/h1-4,13,15-16H,5-12H2,(H,20,21)(H,22,23)/t13-,15-,16?
• InChIKey: ALQBJRUEXBNWDG-CCNKZBJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• Synonyms: trans-4-{[(2,3-dihydro-1H-inden-1-ylacetyl)amino]methyl}cyclohexanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.416592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0297427
• LogD (pH = 7.4): 0.27088103
• Log P: 3.1460385
• Molar Refractivity: 88.458 cm^3
• Polarizability: 34.45222 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -3.75
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5