N-[(1R,3R)-3-aminocyclopentyl]-4-hydroxy-3-methylbenzamide

• ChemBase ID: 724873
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(c1cc(c(cc1)O)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C13H18N2O2/c1-8-6-9(2-5-12(8)16)13(17)15-11-4-3-10(14)7-11/h2,5-6,10-11,16H,3-4,7,14H2,1H3,(H,15,17)/t10-,11-/m1/s1
• InChIKey: GVBIABALQBNINW-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-4-hydroxy-3-methylbenzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-4-hydroxy-3-methylbenzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-4-hydroxy-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813644
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.950798
• LogD (pH = 7.4): -1.0993893
• Log P: 0.034521945
• Molar Refractivity: 66.7518 cm^3
• Polarizability: 25.534477 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.76
• LOG S: -0.98
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2